Online Demo Results
| Specifier | Space group |
|---|---|
| Extraction Method | AutoTableParser |
| Specifier Updated | False |
| Specifier | Crystal system |
|---|---|
| System | Monoclinic |
| Value | 3127.5 |
|---|---|
| Units | Angstrom^(3.0) |
| Raw Value | 3127.5(4) |
| Raw Units | Å3 |
| Specifier | V |
| error | 0.4 |
| Symbol | P21/c |
|---|---|
| Specifier | Space group |
| Value | 8.4124 |
|---|---|
| Units | Angstrom^(1.0) |
| Raw Value | 8.4124(6) |
| Raw Units | Å |
| Specifier | a |
| error | 0.0006000000000000001 |
| Value | 22.0645 |
|---|---|
| Units | Angstrom^(1.0) |
| Raw Value | 22.0645(15) |
| Raw Units | Å |
| Specifier | b |
| error | 0.0015 |
| Value | 100.896 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 100.896(1) |
| Raw Units | [°] |
| Specifier | β |
| error | 0.001 |
| Value | 90.0 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 90 |
| Raw Units | [°] |
| Specifier | α |
| Value | 90.0 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 90 |
| Raw Units | [°] |
| Specifier | γ |
| Specifier | Space group |
|---|
| Value | 8.0 |
|---|---|
| Raw Value | 8 |
| Specifier | Z |
| Value | 1481.0 |
|---|---|
| Raw Value | 1481 |
| Specifier | F(000) |
| Value | 100.0 |
|---|---|
| Units | Kelvin^(1.0) |
| Raw Value | 100 |
| Raw Units | K |
| Specifier | T |
| Value | 0.12 |
|---|---|
| Units | (10^3.0) * Meter^(-1.0) |
| Raw Value | 0.120 |
| Raw Units | [/mm] |
| Specifier | μ |
| Value | 422.21 |
|---|---|
| Raw Value | 422.21 |
| Specifier | Formula weight |
| Specifier | Space group |
|---|---|
| Extraction Method | AutoTableParser |
| Specifier Updated | False |
| Specifier | Crystal system |
|---|---|
| System | Monoclinic |
| Value | 1949.0 |
|---|---|
| Units | Angstrom^(3.0) |
| Raw Value | 1949.0(7) |
| Raw Units | Å3 |
| Specifier | V |
| error | 0.7000000000000001 |
| Symbol | P21/c |
|---|---|
| Specifier | Space group |
| Value | 5.2 |
|---|---|
| Units | Angstrom^(1.0) |
| Raw Value | 5.200(1) |
| Raw Units | Å |
| Specifier | a |
| error | 0.001 |
| Value | 39.96 |
|---|---|
| Units | Angstrom^(1.0) |
| Raw Value | 39.960(8) |
| Raw Units | Å |
| Specifier | b |
| error | 0.008 |
| Value | 90.55 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 90.55(3) |
| Raw Units | [°] |
| Specifier | β |
| error | 0.03 |
| Value | 90.0 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 90 |
| Raw Units | [°] |
| Specifier | α |
| Value | 90.0 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 90 |
| Raw Units | [°] |
| Specifier | γ |
| Specifier | Space group |
|---|
| Value | 4.0 |
|---|---|
| Raw Value | 4 |
| Specifier | Z |
| Value | 885.0 |
|---|---|
| Raw Value | 885 |
| Specifier | F(000) |
| Value | 100.0 |
|---|---|
| Units | Kelvin^(1.0) |
| Raw Value | 100 |
| Raw Units | K |
| Specifier | T |
| Value | 0.249 |
|---|---|
| Units | (10^3.0) * Meter^(-1.0) |
| Raw Value | 0.249 |
| Raw Units | [/mm] |
| Specifier | μ |
| Value | 369.385 |
|---|---|
| Raw Value | 369.385 |
| Specifier | Formula weight |
| Specifier | Space group |
|---|---|
| Extraction Method | AutoTableParser |
| Specifier Updated | False |
| Specifier | Crystal system |
|---|---|
| System | Triclinic |
| Value | 712.34 |
|---|---|
| Units | Angstrom^(3.0) |
| Raw Value | 712.34(18) |
| Raw Units | Å3 |
| Specifier | V |
| error | 0.18 |
| Symbol | P |
|---|---|
| Specifier | Space group |
| Value | 4.26 |
|---|---|
| Units | Angstrom^(1.0) |
| Raw Value | 4.2600(6) |
| Raw Units | Å |
| Specifier | a |
| error | 0.0006000000000000001 |
| Value | 9.7217 |
|---|---|
| Units | Angstrom^(1.0) |
| Raw Value | 9.7217(12) |
| Raw Units | Å |
| Specifier | b |
| error | 0.0012000000000000001 |
| Value | 17.862 |
|---|---|
| Units | Angstrom^(1.0) |
| Raw Value | 17.862(3) |
| Raw Units | Å |
| Specifier | c |
| error | 0.003 |
| Value | 87.712 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 87.712(9) |
| Raw Units | [°] |
| Specifier | β |
| error | 0.009000000000000001 |
| Value | 78.225 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 78.225(8) |
| Raw Units | [°] |
| Specifier | α |
| error | 0.008 |
| Value | 79.626 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 79.626(7) |
| Raw Units | [°] |
| Specifier | γ |
| error | 0.007 |
| Specifier | Space group |
|---|
| Value | 2.0 |
|---|---|
| Raw Value | 2 |
| Specifier | Z |
| Value | 336.0 |
|---|---|
| Raw Value | 336 |
| Specifier | F(000) |
| Value | 100.0 |
|---|---|
| Units | Kelvin^(1.0) |
| Raw Value | 100 |
| Raw Units | K |
| Specifier | T |
| Value | 0.949 |
|---|---|
| Units | (10^3.0) * Meter^(-1.0) |
| Raw Value | 0.949 |
| Raw Units | [/mm] |
| Specifier | μ |
| Value | 319.33 |
|---|---|
| Raw Value | 319.33 |
| Specifier | Formula weight |
| Specifier | Space group |
|---|---|
| Extraction Method | AutoTableParser |
| Specifier Updated | False |
| Specifier | Crystal system |
|---|---|
| System | Monoclinic |
| Value | 1592.0 |
|---|---|
| Units | Angstrom^(3.0) |
| Raw Value | 1592.0(2) |
| Raw Units | Å3 |
| Specifier | V |
| error | 0.2 |
| Symbol | P21/c |
|---|---|
| Specifier | Space group |
| Value | 8.2477 |
|---|---|
| Units | Angstrom^(1.0) |
| Raw Value | 8.2477(6) |
| Raw Units | Å |
| Specifier | a |
| error | 0.0006000000000000001 |
| Value | 21.6745 |
|---|---|
| Units | Angstrom^(1.0) |
| Raw Value | 21.6745(17) |
| Raw Units | Å |
| Specifier | b |
| error | 0.0017000000000000001 |
| Value | 110.692 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 110.692(1) |
| Raw Units | [°] |
| Specifier | β |
| error | 0.001 |
| Value | 90.0 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 90 |
| Raw Units | [°] |
| Specifier | α |
| Value | 90.0 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 90 |
| Raw Units | [°] |
| Specifier | γ |
| Specifier | Space group |
|---|
| Value | 4.0 |
|---|---|
| Raw Value | 4 |
| Specifier | Z |
| Value | 752.0 |
|---|---|
| Raw Value | 752 |
| Specifier | F(000) |
| Value | 100.0 |
|---|---|
| Units | Kelvin^(1.0) |
| Raw Value | 100 |
| Raw Units | K |
| Specifier | T |
| Value | 0.118 |
|---|---|
| Units | (10^3.0) * Meter^(-1.0) |
| Raw Value | 0.118 |
| Raw Units | [/mm] |
| Specifier | μ |
| Value | 355.37 |
|---|---|
| Raw Value | 355.37 |
| Specifier | Formula weight |
| Specifier | Space group |
|---|---|
| Extraction Method | AutoTableParser |
| Specifier Updated | False |
| Specifier | Crystal system |
|---|---|
| System | Monoclinic |
| Value | 3264.4 |
|---|---|
| Units | Angstrom^(3.0) |
| Raw Value | 3264.4(12) |
| Raw Units | Å3 |
| Specifier | V |
| error | 1.2000000000000002 |
| Symbol | C2/c |
|---|---|
| Specifier | Space group |
| Value | 30.073 |
|---|---|
| Units | Angstrom^(1.0) |
| Raw Value | 30.073(6) |
| Raw Units | Å |
| Specifier | a |
| error | 0.006 |
| Value | 6.7129 |
|---|---|
| Units | Angstrom^(1.0) |
| Raw Value | 6.7129(14) |
| Raw Units | Å |
| Specifier | b |
| error | 0.0014 |
| Value | 104.76 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 104.76(3) |
| Raw Units | [°] |
| Specifier | β |
| error | 0.03 |
| Value | 90.0 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 90 |
| Raw Units | [°] |
| Specifier | α |
| Value | 90.0 |
|---|---|
| Units | Degrees^(1.0) |
| Raw Value | 90 |
| Raw Units | [°] |
| Specifier | γ |
| Specifier | Space group |
|---|
| Value | 8.0 |
|---|---|
| Raw Value | 8 |
| Specifier | Z |
| Value | 1520.0 |
|---|---|
| Raw Value | 1520 |
| Specifier | F(000) |
| Value | 100.0 |
|---|---|
| Units | Kelvin^(1.0) |
| Raw Value | 100 |
| Raw Units | K |
| Specifier | T |
| Value | 0.069 |
|---|---|
| Units | (10^3.0) * Meter^(-1.0) |
| Raw Value | 0.069 |
| Raw Units | [/mm] |
| Specifier | μ |
| Value | 361.37 |
|---|---|
| Raw Value | 361.37 |
| Specifier | Formula weight |
Table-standardization powered by TableDataExtractor, view originals here
Table 1 Crystal and structure refinement data of (formerly unknown) lomefloxacin solvate and five re-determinations of fluoroquinoloneantibiotics. Enoxacin 1.7 H2O has previously been reported as the methanol solvate. (CSD/cif-code: ITEKUN)
| Data | Row Categories | Column Categories |
|---|---|---|
| 351.28 | Formula weight | Enoxacin , C15H17FN4O3·1.7H2O |
| 422.21 | Formula weight | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 369.385 | Formula weight | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 319.33 | Formula weight | Norfloxacin , C16H18FN3O3 |
| 355.37 | Formula weight | Norfloxacin , C16H18FN3O3·2H2O |
| 361.37 | Formula weight | Ofloxacin , C18H20FN3O4 |
| Monoclinic | Crystal system | Enoxacin , C15H17FN4O3·1.7H2O |
| Monoclinic | Crystal system | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| Monoclinic | Crystal system | Nadifloxacin , C19H21FN2O4·0.5H2O |
| Triclinic | Crystal system | Norfloxacin , C16H18FN3O3 |
| Monoclinic | Crystal system | Norfloxacin , C16H18FN3O3·2H2O |
| Monoclinic | Crystal system | Ofloxacin , C18H20FN3O4 |
| P21/c (No. 14) | Space group | Enoxacin , C15H17FN4O3·1.7H2O |
| P21/c (No. 14) | Space group | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| P21/n (No. 14) | Space group | Nadifloxacin , C19H21FN2O4·0.5H2O |
| P (No. 2) | Space group | Norfloxacin , C16H18FN3O3 |
| P21/c (No. 14) | Space group | Norfloxacin , C16H18FN3O3·2H2O |
| C2/c (No. 15) | Space group | Ofloxacin , C18H20FN3O4 |
| 8 | Z | Enoxacin , C15H17FN4O3·1.7H2O |
| 4 | Z | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 4 | Z | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 2 | Z | Norfloxacin , C16H18FN3O3 |
| 4 | Z | Norfloxacin , C16H18FN3O3·2H2O |
| 8 | Z | Ofloxacin , C18H20FN3O4 |
| 8.4124(6) | a/Å | Enoxacin , C15H17FN4O3·1.7H2O |
| 5.200(1) | a/Å | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 10.7365(5) | a/Å | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 4.2600(6) | a/Å | Norfloxacin , C16H18FN3O3 |
| 8.2477(6) | a/Å | Norfloxacin , C16H18FN3O3·2H2O |
| 30.073(6) | a/Å | Ofloxacin , C18H20FN3O4 |
| 22.0645(15) | b/Å | Enoxacin , C15H17FN4O3·1.7H2O |
| 39.960(8) | b/Å | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 17.1268(8) | b/Å | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 9.7217(12) | b/Å | Norfloxacin , C16H18FN3O3 |
| 21.6745(17) | b/Å | Norfloxacin , C16H18FN3O3·2H2O |
| 6.7129(14) | b/Å | Ofloxacin , C18H20FN3O4 |
| 17.1587(12) | c/Å | Enoxacin , C15H17FN4O3·1.7H2O |
| 9.380(2) | c/Å | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 18.7756(8) | c/Å | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 17.862(3) | c/Å | Norfloxacin , C16H18FN3O3 |
| 9.5199(7) | c/Å | Norfloxacin , C16H18FN3O3·2H2O |
| 16.722(3) | c/Å | Ofloxacin , C18H20FN3O4 |
| 90 | α [°] | Enoxacin , C15H17FN4O3·1.7H2O |
| 90 | α [°] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 90 | α [°] | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 78.225(8) | α [°] | Norfloxacin , C16H18FN3O3 |
| 90 | α [°] | Norfloxacin , C16H18FN3O3·2H2O |
| 90 | α [°] | Ofloxacin , C18H20FN3O4 |
| 100.896(1) | β [°] | Enoxacin , C15H17FN4O3·1.7H2O |
| 90.55(3) | β [°] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 91.203(3) | β [°] | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 87.712(9) | β [°] | Norfloxacin , C16H18FN3O3 |
| 110.692(1) | β [°] | Norfloxacin , C16H18FN3O3·2H2O |
| 104.76(3) | β [°] | Ofloxacin , C18H20FN3O4 |
| 90 | γ [°] | Enoxacin , C15H17FN4O3·1.7H2O |
| 90 | γ [°] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 90 | γ [°] | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 79.626(7) | γ [°] | Norfloxacin , C16H18FN3O3 |
| 90 | γ [°] | Norfloxacin , C16H18FN3O3·2H2O |
| 90 | γ [°] | Ofloxacin , C18H20FN3O4 |
| 3127.5(4) | V/Å3 | Enoxacin , C15H17FN4O3·1.7H2O |
| 1949.0(7) | V/Å3 | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 3451.7(3) | V/Å3 | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 712.34(18) | V/Å3 | Norfloxacin , C16H18FN3O3 |
| 1592.0(2) | V/Å3 | Norfloxacin , C16H18FN3O3·2H2O |
| 3264.4(12) | V/Å3 | Ofloxacin , C18H20FN3O4 |
| 1.492 | Density [g cm−3] | Enoxacin , C15H17FN4O3·1.7H2O |
| 1.439 | Density [g cm−3] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 1.422 | Density [g cm−3] | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 1.489 | Density [g cm−3] | Norfloxacin , C16H18FN3O3 |
| 1.483 | Density [g cm−3] | Norfloxacin , C16H18FN3O3·2H2O |
| 1.471 | Density [g cm−3] | Ofloxacin , C18H20FN3O4 |
| 0.120 | μ [/mm] | Enoxacin , C15H17FN4O3·1.7H2O |
| 0.249 | μ [/mm] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 0.912 | μ [/mm] | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 0.949 | μ [/mm] | Norfloxacin , C16H18FN3O3 |
| 0.118 | μ [/mm] | Norfloxacin , C16H18FN3O3·2H2O |
| 0.069 | μ [/mm] | Ofloxacin , C18H20FN3O4 |
| 1481 | F(000) | Enoxacin , C15H17FN4O3·1.7H2O |
| 885 | F(000) | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 1560 | F(000) | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 336 | F(000) | Norfloxacin , C16H18FN3O3 |
| 752 | F(000) | Norfloxacin , C16H18FN3O3·2H2O |
| 1520 | F(000) | Ofloxacin , C18H20FN3O4 |
| 0.08 × 0.11 × 0.21 | Crystal size/mm | Enoxacin , C15H17FN4O3·1.7H2O |
| 0.01 × 0.01 × 0.05 | Crystal size/mm | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 0.05 × 0.07 × 0.12 | Crystal size/mm | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 0.04 × 0.04 × 0.10 | Crystal size/mm | Norfloxacin , C16H18FN3O3 |
| 0.05 × 0.05 × 0.20 | Crystal size/mm | Norfloxacin , C16H18FN3O3·2H2O |
| 0.17 × 0.19 × 0.20 | Crystal size/mm | Ofloxacin , C18H20FN3O4 |
| NoValue | Data collection | Enoxacin , C15H17FN4O3·1.7H2O |
| NoValue | Data collection | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| NoValue | Data collection | Nadifloxacin , C19H21FN2O4·0.5H2O |
| NoValue | Data collection | Norfloxacin , C16H18FN3O3 |
| NoValue | Data collection | Norfloxacin , C16H18FN3O3·2H2O |
| NoValue | Data collection | Ofloxacin , C18H20FN3O4 |
| 100 | T/K | Enoxacin , C15H17FN4O3·1.7H2O |
| 100 | T/K | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 100 | T/K | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 100 | T/K | Norfloxacin , C16H18FN3O3 |
| 100 | T/K | Norfloxacin , C16H18FN3O3·2H2O |
| 100 | T/K | Ofloxacin , C18H20FN3O4 |
| Mo-Kα, 0.7107 | Radiation type, λ/Å | Enoxacin , C15H17FN4O3·1.7H2O |
| Synchrotron, 0.8000 | Radiation type, λ/Å | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| Cu-Kα, 1.5418 | Radiation type, λ/Å | Nadifloxacin , C19H21FN2O4·0.5H2O |
| Cu-Kα, 1.5418 | Radiation type, λ/Å | Norfloxacin , C16H18FN3O3 |
| Mo-Kα, 0.7107 | Radiation type, λ/Å | Norfloxacin , C16H18FN3O3·2H2O |
| Ag-Kα, 0.5608 | Radiation type, λ/Å | Ofloxacin , C18H20FN3O4 |
| 1.5, 46.5 | θmin, θmax [°] | Enoxacin , C15H17FN4O3·1.7H2O |
| 2.3, 25.8 | θmin, θmax [°] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 3.5, 71.7 | θmin, θmax [°] | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 2.5, 67.3 | θmin, θmax [°] | Norfloxacin , C16H18FN3O3 |
| 1.9, 33.3 | θmin, θmax [°] | Norfloxacin , C16H18FN3O3·2H2O |
| 1.1, 26.0 | θmin, θmax [°] | Ofloxacin , C18H20FN3O4 |
| 1.02 | (sinθ/λ)max [Å−1] | Enoxacin , C15H17FN4O3·1.7H2O |
| 0.54 | (sinθ/λ)max [Å−1] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 0.62 | (sinθ/λ)max [Å−1] | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 0.60 | (sinθ/λ)max [Å−1] | Norfloxacin , C16H18FN3O3 |
| 0.77 | (sinθ/λ)max [Å−1] | Norfloxacin , C16H18FN3O3·2H2O |
| 0.78 | (sinθ/λ)max [Å−1] | Ofloxacin , C18H20FN3O4 |
| 493757, 27877 | Tot., Uniq. reflections | Enoxacin , C15H17FN4O3·1.7H2O |
| 18001, 2299 | Tot., Uniq. reflections | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 61505, 6659 | Tot., Uniq. reflections | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 16718, 2479 | Tot., Uniq. reflections | Norfloxacin , C16H18FN3O3 |
| 32868, 6042 | Tot., Uniq. reflections | Norfloxacin , C16H18FN3O3·2H2O |
| 84774, 6517 | Tot., Uniq. reflections | Ofloxacin , C18H20FN3O4 |
| 17859 | Observed refl. [I > 3σ (I)] | Enoxacin , C15H17FN4O3·1.7H2O |
| 2141 | Observed refl. [I > 3σ (I)] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 4901 | Observed refl. [I > 3σ (I)] | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 1990 | Observed refl. [I > 3σ (I)] | Norfloxacin , C16H18FN3O3 |
| 4059 | Observed refl. [I > 3σ (I)] | Norfloxacin , C16H18FN3O3·2H2O |
| 4908 | Observed refl. [I > 3σ (I)] | Ofloxacin , C18H20FN3O4 |
| 99.8 | Overall completeness [%] | Enoxacin , C15H17FN4O3·1.7H2O |
| 87.4 | Overall completeness [%] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 98.6 | Overall completeness [%] | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 96.3 | Overall completeness [%] | Norfloxacin , C16H18FN3O3 |
| 98.6 | Overall completeness [%] | Norfloxacin , C16H18FN3O3·2H2O |
| 99.8 | Overall completeness [%] | Ofloxacin , C18H20FN3O4 |
| 17.38 | Redundancy | Enoxacin , C15H17FN4O3·1.7H2O |
| 6.69 | Redundancy | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 8.99 | Redundancy | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 6.21 | Redundancy | Norfloxacin , C16H18FN3O3 |
| 5.32 | Redundancy | Norfloxacin , C16H18FN3O3·2H2O |
| 12.27 | Redundancy | Ofloxacin , C18H20FN3O4 |
| 0.042 | Rint | Enoxacin , C15H17FN4O3·1.7H2O |
| 0.086 | Rint | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 0.033 | Rint | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 0.075 | Rint | Norfloxacin , C16H18FN3O3 |
| 0.037 | Rint | Norfloxacin , C16H18FN3O3·2H2O |
| 0.054 | Rint | Ofloxacin , C18H20FN3O4 |
| 17859, 602 | Nref, Npar | Enoxacin , C15H17FN4O3·1.7H2O |
| 2141, 243 | Nref, Npar | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 4901, 478 | Nref, Npar | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 1990, 226 | Nref, Npar | Norfloxacin , C16H18FN3O3 |
| 4059, 292 | Nref, Npar | Norfloxacin , C16H18FN3O3·2H2O |
| 4908, 255 | Nref, Npar | Ofloxacin , C18H20FN3O4 |
| 0.0273, 0.0172 | R,wR | Enoxacin , C15H17FN4O3·1.7H2O |
| 0.0703, 0.1056 | R,wR | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 0.0484, 0.0557 | R,wR | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 0.1155, 0.1918 | R,wR | Norfloxacin , C16H18FN3O3 |
| 0.0311, 0.0261 | R,wR | Norfloxacin , C16H18FN3O3·2H2O |
| 0.0346, 0.0344 | R,wR | Ofloxacin , C18H20FN3O4 |
| 2.78 | S | Enoxacin , C15H17FN4O3·1.7H2O |
| 3.91 | S | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| 3.09 | S | Nadifloxacin , C19H21FN2O4·0.5H2O |
| 1.59 | S | Norfloxacin , C16H18FN3O3 |
| 2.18 | S | Norfloxacin , C16H18FN3O3·2H2O |
| 2.73 | S | Ofloxacin , C18H20FN3O4 |
| −0.27, 0.38 | Δρmin, Δρmax [e Å−3] | Enoxacin , C15H17FN4O3·1.7H2O |
| −0.44, 0.31 | Δρmin, Δρmax [e Å−3] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
| −0.25, 1.03 | Δρmin, Δρmax [e Å−3] | Nadifloxacin , C19H21FN2O4·0.5H2O |
| −0.50, 0.89 | Δρmin, Δρmax [e Å−3] | Norfloxacin , C16H18FN3O3 |
| −0.22, 0.29 | Δρmin, Δρmax [e Å−3] | Norfloxacin , C16H18FN3O3·2H2O |
| −0.29, 0.43 | Δρmin, Δρmax [e Å−3] | Ofloxacin , C18H20FN3O4 |
Table 2 The ESP was mapped on the van der Waals surface. Twelve fluoroquinolone structures were compared following the method developed by Politzer et al. Structures are grouped according to their formal charges. +S is the average positive, −S the average negative overall potential. Π denotes the average deviation of the overall potential and σ2tot the total variance of the surface potential
| Data | Row Categories | Column Categories |
|---|---|---|
| 0 | Politzer Analysis , Formal Charge Distribution | Uncharged structures , nadi , 0.5H2O |
| 0 | Politzer Analysis , Formal Charge Distribution | Uncharged structures , nor , — |
| 0 | Politzer Analysis , Formal Charge Distribution | Uncharged structures , oflox , — |
| + | Politzer Analysis , Formal Charge Distribution | Uncharged structures , cipro , HCl |
| + | Politzer Analysis , Formal Charge Distribution | Cationic structures , flero , H2O HCl |
| + | Politzer Analysis , Formal Charge Distribution | Cationic structures , lome , 4 H2O HCl |
| + | Politzer Analysis , Formal Charge Distribution | Cationic structures , moxi , HCl 0.5 H2O 0.5 CH3OH |
| +− | Politzer Analysis , Formal Charge Distribution | Cationic structures , cipro , 6 H2O |
| +− | Politzer Analysis , Formal Charge Distribution | Zwitterionic structures , eno , 3.4 H2O |
| +− | Politzer Analysis , Formal Charge Distribution | Zwitterionic structures , eno , 3 H2O |
| +− | Politzer Analysis , Formal Charge Distribution | Zwitterionic structures , nor , 2 H2O |
| +− | Politzer Analysis , Formal Charge Distribution | Zwitterionic structures , spar , 3 H2O |
| 0.069 | Politzer Analysis , +S[e Å−1] | Uncharged structures , nadi , 0.5H2O |
| 0.073 | Politzer Analysis , +S[e Å−1] | Uncharged structures , nor , — |
| 0.057 | Politzer Analysis , +S[e Å−1] | Uncharged structures , oflox , — |
| 0.087 | Politzer Analysis , +S[e Å−1] | Uncharged structures , cipro , HCl |
| 0.083 | Politzer Analysis , +S[e Å−1] | Cationic structures , flero , H2O HCl |
| 0.083 | Politzer Analysis , +S[e Å−1] | Cationic structures , lome , 4 H2O HCl |
| 0.072 | Politzer Analysis , +S[e Å−1] | Cationic structures , moxi , HCl 0.5 H2O 0.5 CH3OH |
| 0.132 | Politzer Analysis , +S[e Å−1] | Cationic structures , cipro , 6 H2O |
| 0.121 | Politzer Analysis , +S[e Å−1] | Zwitterionic structures , eno , 3.4 H2O |
| 0.127 | Politzer Analysis , +S[e Å−1] | Zwitterionic structures , eno , 3 H2O |
| 0.136 | Politzer Analysis , +S[e Å−1] | Zwitterionic structures , nor , 2 H2O |
| 0.105 | Politzer Analysis , +S[e Å−1] | Zwitterionic structures , spar , 3 H2O |
| −0.060 | Politzer Analysis , −S[e Å−1] | Uncharged structures , nadi , 0.5H2O |
| −0.060 | Politzer Analysis , −S[e Å−1] | Uncharged structures , nor , — |
| −0.059 | Politzer Analysis , −S[e Å−1] | Uncharged structures , oflox , — |
| −0.084 | Politzer Analysis , −S[e Å−1] | Uncharged structures , cipro , HCl |
| −0.076 | Politzer Analysis , −S[e Å−1] | Cationic structures , flero , H2O HCl |
| −0.076 | Politzer Analysis , −S[e Å−1] | Cationic structures , lome , 4 H2O HCl |
| −0.074 | Politzer Analysis , −S[e Å−1] | Cationic structures , moxi , HCl 0.5 H2O 0.5 CH3OH |
| −0.138 | Politzer Analysis , −S[e Å−1] | Cationic structures , cipro , 6 H2O |
| −0.131 | Politzer Analysis , −S[e Å−1] | Zwitterionic structures , eno , 3.4 H2O |
| −0.136 | Politzer Analysis , −S[e Å−1] | Zwitterionic structures , eno , 3 H2O |
| −0.138 | Politzer Analysis , −S[e Å−1] | Zwitterionic structures , nor , 2 H2O |
| −0.126 | Politzer Analysis , −S[e Å−1] | Zwitterionic structures , spar , 3 H2O |
| 0.064 | Politzer Analysis , Π[e Å−1] | Uncharged structures , nadi , 0.5H2O |
| 0.067 | Politzer Analysis , Π[e Å−1] | Uncharged structures , nor , — |
| 0.058 | Politzer Analysis , Π[e Å−1] | Uncharged structures , oflox , — |
| 0.085 | Politzer Analysis , Π[e Å−1] | Uncharged structures , cipro , HCl |
| 0.080 | Politzer Analysis , Π[e Å−1] | Cationic structures , flero , H2O HCl |
| 0.079 | Politzer Analysis , Π[e Å−1] | Cationic structures , lome , 4 H2O HCl |
| 0.073 | Politzer Analysis , Π[e Å−1] | Cationic structures , moxi , HCl 0.5 H2O 0.5 CH3OH |
| 0.135 | Politzer Analysis , Π[e Å−1] | Cationic structures , cipro , 6 H2O |
| 0.125 | Politzer Analysis , Π[e Å−1] | Zwitterionic structures , eno , 3.4 H2O |
| 0.130 | Politzer Analysis , Π[e Å−1] | Zwitterionic structures , eno , 3 H2O |
| 0.137 | Politzer Analysis , Π[e Å−1] | Zwitterionic structures , nor , 2 H2O |
| 0.114 | Politzer Analysis , Π[e Å−1] | Zwitterionic structures , spar , 3 H2O |
| 0.011 | Politzer Analysis , σ2tot[e2 Å−2] | Uncharged structures , nadi , 0.5H2O |
| 0.012 | Politzer Analysis , σ2tot[e2 Å−2] | Uncharged structures , nor , — |
| 0.009 | Politzer Analysis , σ2tot[e2 Å−2] | Uncharged structures , oflox , — |
| 0.022 | Politzer Analysis , σ2tot[e2 Å−2] | Uncharged structures , cipro , HCl |
| 0.017 | Politzer Analysis , σ2tot[e2 Å−2] | Cationic structures , flero , H2O HCl |
| 0.020 | Politzer Analysis , σ2tot[e2 Å−2] | Cationic structures , lome , 4 H2O HCl |
| 0.017 | Politzer Analysis , σ2tot[e2 Å−2] | Cationic structures , moxi , HCl 0.5 H2O 0.5 CH3OH |
| 0.053 | Politzer Analysis , σ2tot[e2 Å−2] | Cationic structures , cipro , 6 H2O |
| 0.049 | Politzer Analysis , σ2tot[e2 Å−2] | Zwitterionic structures , eno , 3.4 H2O |
| 0.052 | Politzer Analysis , σ2tot[e2 Å−2] | Zwitterionic structures , eno , 3 H2O |
| 0.053 | Politzer Analysis , σ2tot[e2 Å−2] | Zwitterionic structures , nor , 2 H2O |
| 0.043 | Politzer Analysis , σ2tot[e2 Å−2] | Zwitterionic structures , spar , 3 H2O |
Table 3 Dipole moment magnitudes of twelve fluoroquinolone structures from (a) invariom pseudoatom density fragments (INV) (b) single-point calculations (SP) from experimental geometries (c) multipole projections (MP) of these single-point calculations. All values were calculated for the molecular center of mass as the choice of origin and are given in Debye. Solvent molecules were excluded from calculations
| Data | Row Categories | Column Categories |
|---|---|---|
| 0 | Dipole moment , Formal Charge Distribution | Uncharged structures , nadi , 0.5 H2O |
| 0 | Dipole moment , Formal Charge Distribution | Uncharged structures , nor , — |
| 0 | Dipole moment , Formal Charge Distribution | Uncharged structures , oflox , — |
| + | Dipole moment , Formal Charge Distribution | Uncharged structures , cipro , HCl |
| + | Dipole moment , Formal Charge Distribution | Cationic structures , flero , H2O HCl |
| + | Dipole moment , Formal Charge Distribution | Cationic structures , lome , 2 H2O HCl |
| + | Dipole moment , Formal Charge Distribution | Cationic structures , moxi , 0.5 H2O HCl CH3OH |
| +− | Dipole moment , Formal Charge Distribution | Cationic structures , cipro , 6 H2O |
| +− | Dipole moment , Formal Charge Distribution | Zwitterionic structures , eno , 1.72 H2O |
| +− | Dipole moment , Formal Charge Distribution | Zwitterionic structures , eno , 3 H2O |
| +− | Dipole moment , Formal Charge Distribution | Zwitterionic structures , nor , 2 H2O |
| +− | Dipole moment , Formal Charge Distribution | Zwitterionic structures , spar , 3 H2O |
| 13.9 | Dipole moment , Invariom | Uncharged structures , nadi , 0.5 H2O |
| 13.8 | Dipole moment , Invariom | Uncharged structures , nor , — |
| 13.4 | Dipole moment , Invariom | Uncharged structures , oflox , — |
| 24.1 | Dipole moment , Invariom | Uncharged structures , cipro , HCl |
| 22.4 | Dipole moment , Invariom | Cationic structures , flero , H2O HCl |
| 23.4 | Dipole moment , Invariom | Cationic structures , lome , 2 H2O HCl |
| 24.0 | Dipole moment , Invariom | Cationic structures , moxi , 0.5 H2O HCl CH3OH |
| 39.4 | Dipole moment , Invariom | Cationic structures , cipro , 6 H2O |
| 37.5 | Dipole moment , Invariom | Zwitterionic structures , eno , 1.72 H2O |
| 37.6 | Dipole moment , Invariom | Zwitterionic structures , eno , 3 H2O |
| 38.4 | Dipole moment , Invariom | Zwitterionic structures , nor , 2 H2O |
| 37.4 | Dipole moment , Invariom | Zwitterionic structures , spar , 3 H2O |
| 10.3 | Dipole moment , Single Point (SP) Calculation | Uncharged structures , nadi , 0.5 H2O |
| 11.0 | Dipole moment , Single Point (SP) Calculation | Uncharged structures , nor , — |
| 10.8 | Dipole moment , Single Point (SP) Calculation | Uncharged structures , oflox , — |
| NoValue | Dipole moment , Single Point (SP) Calculation | Uncharged structures , cipro , HCl |
| NoValue | Dipole moment , Single Point (SP) Calculation | Cationic structures , flero , H2O HCl |
| NoValue | Dipole moment , Single Point (SP) Calculation | Cationic structures , lome , 2 H2O HCl |
| NoValue | Dipole moment , Single Point (SP) Calculation | Cationic structures , moxi , 0.5 H2O HCl CH3OH |
| 40.9 | Dipole moment , Single Point (SP) Calculation | Cationic structures , cipro , 6 H2O |
| 40.4 | Dipole moment , Single Point (SP) Calculation | Zwitterionic structures , eno , 1.72 H2O |
| 40.7 | Dipole moment , Single Point (SP) Calculation | Zwitterionic structures , eno , 3 H2O |
| 41.0 | Dipole moment , Single Point (SP) Calculation | Zwitterionic structures , nor , 2 H2O |
| 42.9 | Dipole moment , Single Point (SP) Calculation | Zwitterionic structures , spar , 3 H2O |
| 15.3 | Dipole moment , Multipole Projection (MP) of SP | Uncharged structures , nadi , 0.5 H2O |
| 12.8 | Dipole moment , Multipole Projection (MP) of SP | Uncharged structures , nor , — |
| 12.6 | Dipole moment , Multipole Projection (MP) of SP | Uncharged structures , oflox , — |
| 28.7 | Dipole moment , Multipole Projection (MP) of SP | Uncharged structures , cipro , HCl |
| 28.1 | Dipole moment , Multipole Projection (MP) of SP | Cationic structures , flero , H2O HCl |
| 26.9 | Dipole moment , Multipole Projection (MP) of SP | Cationic structures , lome , 2 H2O HCl |
| 29.6 | Dipole moment , Multipole Projection (MP) of SP | Cationic structures , moxi , 0.5 H2O HCl CH3OH |
| 37.7 | Dipole moment , Multipole Projection (MP) of SP | Cationic structures , cipro , 6 H2O |
| 36.6 | Dipole moment , Multipole Projection (MP) of SP | Zwitterionic structures , eno , 1.72 H2O |
| 37.4 | Dipole moment , Multipole Projection (MP) of SP | Zwitterionic structures , eno , 3 H2O |
| 37.7 | Dipole moment , Multipole Projection (MP) of SP | Zwitterionic structures , nor , 2 H2O |
| 37.7 | Dipole moment , Multipole Projection (MP) of SP | Zwitterionic structures , spar , 3 H2O |
| −1.4 | Dipole moment , Difference (INV - MP) | Uncharged structures , nadi , 0.5 H2O |
| 1.0 | Dipole moment , Difference (INV - MP) | Uncharged structures , nor , — |
| 0.8 | Dipole moment , Difference (INV - MP) | Uncharged structures , oflox , — |
| −4.6 | Dipole moment , Difference (INV - MP) | Uncharged structures , cipro , HCl |
| −5.7 | Dipole moment , Difference (INV - MP) | Cationic structures , flero , H2O HCl |
| −3.5 | Dipole moment , Difference (INV - MP) | Cationic structures , lome , 2 H2O HCl |
| −5.6 | Dipole moment , Difference (INV - MP) | Cationic structures , moxi , 0.5 H2O HCl CH3OH |
| 1.7 | Dipole moment , Difference (INV - MP) | Cationic structures , cipro , 6 H2O |
| 0.9 | Dipole moment , Difference (INV - MP) | Zwitterionic structures , eno , 1.72 H2O |
| 0.2 | Dipole moment , Difference (INV - MP) | Zwitterionic structures , eno , 3 H2O |
| 0.7 | Dipole moment , Difference (INV - MP) | Zwitterionic structures , nor , 2 H2O |
| −0.3 | Dipole moment , Difference (INV - MP) | Zwitterionic structures , spar , 3 H2O |
| −9.2 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Uncharged structures , nadi , 0.5 H2O |
| 7.8 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Uncharged structures , nor , — |
| 6.3 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Uncharged structures , oflox , — |
| −16.0 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Uncharged structures , cipro , HCl |
| −20.3 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Cationic structures , flero , H2O HCl |
| 13.0 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Cationic structures , lome , 2 H2O HCl |
| −18.9 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Cationic structures , moxi , 0.5 H2O HCl CH3OH |
| 4.5 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Cationic structures , cipro , 6 H2O |
| 2.4 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Zwitterionic structures , eno , 1.72 H2O |
| 0.5 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Zwitterionic structures , eno , 3 H2O |
| 1.9 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Zwitterionic structures , nor , 2 H2O |
| −0.8 | Dipole moment , Divergence [(INV - MP)/MP] [%] | Zwitterionic structures , spar , 3 H2O |
Check out ImageDataExtractor to extract data from images.
Figure 1: Overview of different substitution patterns of the pharmacophore in nine fluoroquinoloneantibiotics reviewed in this study.
Copyright by Royal Society of Chemistry
Figure 2: A depiction of model compounds used to reproduce aspherical electron density for enoxacin from pseudoatom fragments. Three types of linear notations are listed: INVARIOM, SMILES and IUPAC. While SMILES and IUPAC name a whole molecule, the invariom notation describes the chemical environment of an atom. A suitable model compound reproduces the atomic environment on the level of the electron-density distribution.
Copyright by Royal Society of Chemistry
Figure 3: Uncharged molecules: ESP mapped on the van der Waals surface for structures of (a) nadi 0.5 H2O, (b) nor anhydrate and (c) oflox anhydrate. The solventwater molecule of nadi 0.5 H2O was excluded from the calculation. Values of the ESP are given in e Å−1.
Copyright by Royal Society of Chemistry
Figure 4: Cationic molecules: ESP mapped on the van der Waals surface for structures of (a) cipro HCl 1.4 H2O, (b) flero 3H2O HCl, (c) lome 4 H2O HCl and (d) moxi HCl 0.5 H2O 0.5 CH3OH. Solvent molecules/ions were excluded from calculations. Values of the ESP are given in e Å−1.
Copyright by Royal Society of Chemistry
Figure 5: Zwitterionic molecules: ESP mapped on the van der Waals surface for structures of (a) cipro 6 H2O, (b) enox 1.7 H2O, (c) enox 3 H2O, (d) nor 2 H2O and (e) spar 3 H2O. Solventwater molecules were excluded from calculations. Values of the ESP are given in e Å−1.
Copyright by Royal Society of Chemistry
Figure 6: Experimental difference density: multipoles adjusted to the experimental data minus invariom prediction using experimental structure factors of enoxacin 1.7 H2O using the geometry from invariom refinement in both cases. Difference density plotted as iso-surfaces from −0.2 to 0.2 e Å−3 with steps of 0.05 e Å−3.
Copyright by Royal Society of Chemistry
Figure 7: Uncharged molecules: difference densities were calculated from refined minus invariom database pseudoatom parameters. Refinement used theoretical structure factors from a projection of molecular electron density of the whole fluoroquinolone molecule after geometry optimization. Calculated structures have the same protonation state as experimental structures of nadi 0.5 H2O (a), nor anhydrate (b), and oflox anhydrate (c). Solvent molecules present in the crystal structures were not included in the calculation. Difference density is plotted as iso-surfaces from −0.2 to 0.2 e Å−3 with steps of 0.05 e Å−3.
Copyright by Royal Society of Chemistry
Figure 8: Difference-density plots (refined minus invariom) for cationic molecules. The refinement procedure was described in the caption of Fig. 7. Calculated structures have the same protonation state as experimental structures of flero 3H2O HCl (a), lome 4 H2O HCl (b), moxi HCl 0.5 H2O 0.5 CH3OH (c). Solvent molecules present in the crystal structures were omitted. Difference density is plotted as iso-surfaces from −0.2 to 0.2 e Å−3 with steps of 0.05 e Å−3.
Copyright by Royal Society of Chemistry
Figure 9: Difference-density plots (refined minus invariom) for zwitterionic molecules. The refinement procedure was described in the caption of Fig. 7. Calculated structures have the same protonation state as experimental structures of cipro 6 H2O (a), enox (1.7H2O and 3 H2O) (b), nor 2 H2O (c) and spar 3 H2O (d). Solvent molecules present in the crystal were omitted. Difference density is plotted as iso-surfaces from −0.2 to 0.2 e Å−3 with steps of 0.05 e Å−3.
Copyright by Royal Society of Chemistry
| DOI | 10.1039/c1ce05966a |
|---|---|
| Journal | CrystEngComm |
| Volume | 14 |
| Issue | 7 |
| First Page | 2520 |
| Last Page | 2531 |
| Publisher | Royal Society of Chemistry |
| Published Date | 2012-03-05 |
| Authors | Julian Jacob Holstein; Christian Bertram Hübschle; Birger Dittrich; Julian Jacob Holstein; Christian Bertram Hübschle; Birger Dittrich |
| Title | Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements |
| URL HTML | https://pubs.rsc.org/en/content/articlelanding/2012/ce/c1ce05966a |
| URL PDF | https://pubs.rsc.org/en/content/articlepdf/2012/ce/c1ce05966a |
Abbreviations
| IAM | independent atom model |
|---|---|
| moxi | (flero),moxifloxacin |
| SLS | Swiss Light Source |
| ADPs | anisotropic displacement parameters |
| IAM | independent atom model |
| CH2 | CH3 groups ) or 1.2 |
| ESP | electrostatic potentials |
| INV | invariom |
| INV | invariom |
| INV | invariom pseudoatom density fragments |
| ESI | Electronic supplementary information |
Quantity Definitions
| Tammannstr | Institut für Anorganische Chemie der Georg-August-Universität Göttingen |
|---|---|
| λmax | sinθ |
| ITEKUN | cif - code |
| λmax | sinθ |
| ITEKUN | cif - code |
| sinθ | exceeding |
Chemical Entity Mentions
| norfloxacin |
| HCl |
| ofloxacin anhydrate |
| hydrogen |
| lomefloxacin hydrochloride tetrahydrate |
| nitrogen gas |
| H2O |
| enoxacin 3 H2O |
| L-ornithine hydrochloride |
| Coppens |
| quinoline |
| macrolide |
| 3H2O HCl |
| ciprofloxacin 6 H2O |
| moxifloxacin |
| H2O HCl |
| fluoroquinolone |
| enoxacin |
| lomefloxacin |
| CH3 |
| N |
| moxifloxacin HCl 0.5 H2O |
| norfloxacin 2 H2O |
| oxygen |
| fleroxacinH2O HCl |
| cipro |
| enoxacin 1.7 H2O |
| chloride |
| (1.7H2O |
| nadifloxacin |
| H |
| norfloxacin anhydrate |
| hydrogens |
| ciprofloxacin |
| F |
| sparfloxacin 3 H2O |
| OH |
| 17-β-estradiol |
| (c) enox 3 H2O, (d) nor 2 H2O |
| piperazine |
| CH3OH |
| tripeptides |
| ciprofloxacin hexahydrate |
| −Sand S |
| CH2 |
| ciprofloxacin hydrochloride |
| methanol |
| −Sand |
| moxi |
| carboxyl |
| Enoxacin 1.7 H2O |
| −S |
| CH |
| 1)–(3 |
| ciprofloxacin HCl |
| O |
| amino acid aminoisobutyric acid |
| ciprofloxacin (cipro),enoxacin (eno),lomefloxacin (lome),ofloxacin (oflox),norfloxacin (nor),sparfloxacin (spar),fleroxacin (flero),moxifloxacin |
| nucleoside thymidine |
CDE v2 Output
[
{
"Document": {
"abbreviation_definitions": [
{
"abbreviation": "IAM",
"long_form": "independent atom model"
},
{
"abbreviation": "moxi",
"long_form": "(flero),moxifloxacin"
},
{
"abbreviation": "SLS",
"long_form": "Swiss Light Source"
},
{
"abbreviation": "ADPs",
"long_form": "anisotropic displacement parameters"
},
{
"abbreviation": "IAM",
"long_form": "independent atom model"
},
{
"abbreviation": "CH2",
"long_form": "CH3 groups ) or 1.2"
},
{
"abbreviation": "ESP",
"long_form": "electrostatic potentials"
},
{
"abbreviation": "INV",
"long_form": "invariom"
},
{
"abbreviation": "INV",
"long_form": "invariom"
},
{
"abbreviation": "INV",
"long_form": "invariom pseudoatom density fragments"
},
{
"abbreviation": "ESI",
"long_form": "Electronic supplementary information"
}
],
"authors": [
"Julian Jacob Holstein",
"Christian Bertram Hübschle",
"Birger Dittrich",
"Julian Jacob Holstein",
"Christian Bertram Hübschle",
"Birger Dittrich"
],
"cems": [
"norfloxacin",
"HCl",
"ofloxacin anhydrate",
"hydrogen",
"lomefloxacin hydrochloride tetrahydrate",
"nitrogen gas",
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"doi": "10.1039/c1ce05966a",
"firstpage": "2520",
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"issue": "7",
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"publisher": "Royal Society of Chemistry",
"title": "Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements",
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"volume": "14"
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"figures": [
{
"caption": "Overview of different substitution patterns of the pharmacophore in nine fluoroquinoloneantibiotics reviewed in this study.",
"links": [
"/image/article/2012/CE/c1ce05966a/c1ce05966a-f1.gif"
]
},
{
"caption": "A depiction of model compounds used to reproduce aspherical electron density for enoxacin from pseudoatom fragments. Three types of linear notations are listed: INVARIOM, SMILES and IUPAC. While SMILES and IUPAC name a whole molecule, the invariom notation describes the chemical environment of an atom. A suitable model compound reproduces the atomic environment on the level of the electron-density distribution.",
"links": [
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},
{
"caption": "Uncharged molecules: ESP mapped on the van der Waals surface for structures of (a) nadi 0.5 H2O, (b) nor anhydrate and (c) oflox anhydrate. The solventwater molecule of nadi 0.5 H2O was excluded from the calculation. Values of the ESP are given in e Å−1.",
"links": [
"/image/article/2012/CE/c1ce05966a/c1ce05966a-f3.gif"
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{
"caption": "Cationic molecules: ESP mapped on the van der Waals surface for structures of (a) cipro HCl 1.4 H2O, (b) flero 3H2O HCl, (c) lome 4 H2O HCl and (d) moxi HCl 0.5 H2O 0.5 CH3OH. Solvent molecules/ions were excluded from calculations. Values of the ESP are given in e Å−1.",
"links": [
"/image/article/2012/CE/c1ce05966a/c1ce05966a-f4.gif"
]
},
{
"caption": "Zwitterionic molecules: ESP mapped on the van der Waals surface for structures of (a) cipro 6 H2O, (b) enox 1.7 H2O, (c) enox 3 H2O, (d) nor 2 H2O and (e) spar 3 H2O. Solventwater molecules were excluded from calculations. Values of the ESP are given in e Å−1.",
"links": [
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},
{
"caption": "Experimental difference density: multipoles adjusted to the experimental data minus invariom prediction using experimental structure factors of enoxacin 1.7 H2O using the geometry from invariom refinement in both cases. Difference density plotted as iso-surfaces from −0.2 to 0.2 e Å−3 with steps of 0.05 e Å−3.",
"links": [
"/image/article/2012/CE/c1ce05966a/c1ce05966a-f6.gif"
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},
{
"caption": "Uncharged molecules: difference densities were calculated from refined minus invariom database pseudoatom parameters. Refinement used theoretical structure factors from a projection of molecular electron density of the whole fluoroquinolone molecule after geometry optimization. Calculated structures have the same protonation state as experimental structures of nadi 0.5 H2O (a), nor anhydrate (b), and oflox anhydrate (c). Solvent molecules present in the crystal structures were not included in the calculation. Difference density is plotted as iso-surfaces from −0.2 to 0.2 e Å−3 with steps of 0.05 e Å−3.",
"links": [
"/image/article/2012/CE/c1ce05966a/c1ce05966a-f7.gif"
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"links": [
"/image/article/2012/CE/c1ce05966a/c1ce05966a-f8.gif"
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"specifier": "β",
"units": "Degrees^(1.0)",
"value": [
104.76
]
}
},
"lattice_param_gamma": {
"CellAngleGamma": {
"compound": {
"Compound": {
"names": [
"Ofloxacin C18H20FN3O4"
]
}
},
"raw_units": "[°]",
"raw_value": "90",
"specifier": "γ",
"units": "Degrees^(1.0)",
"value": [
90.0
]
}
},
"space_group": {
"SpaceGroup": {
"compound": {
"Compound": {
"names": [
"Ofloxacin C18H20FN3O4"
]
}
},
"specifier": "Space group",
"symbol": "C2/c"
}
},
"specifier": "Crystal system",
"system": "Monoclinic"
}
},
"compound": {
"Compound": {
"names": [
"Ofloxacin C18H20FN3O4"
],
"smiles": []
},
"elements": [
"N",
"F",
"C",
"H",
"O"
]
},
"diffraction_params": {
"DiffractionParams": {
"absorption_coefficient": {
"AbsorptionCoefficient": {
"compound": {
"Compound": {
"names": [
"Ofloxacin C18H20FN3O4"
]
}
},
"raw_units": "[/mm]",
"raw_value": "0.069",
"specifier": "μ",
"units": "(10^3.0) * Meter^(-1.0)",
"value": [
0.069
]
}
},
"applied_temperature": {
"AppliedTemperature": {
"compound": {
"Compound": {
"names": [
"Ofloxacin C18H20FN3O4"
]
}
},
"raw_units": "K",
"raw_value": "100",
"specifier": "T",
"units": "Kelvin^(1.0)",
"value": [
100.0
]
}
},
"compound": {
"Compound": {
"names": [
"Ofloxacin C18H20FN3O4"
]
}
},
"specifier": "Space group",
"structure_factor": {
"F": {
"compound": {
"Compound": {
"names": [
"Ofloxacin C18H20FN3O4"
]
}
},
"raw_value": "1520",
"specifier": "F(000)",
"value": [
1520.0
]
}
},
"z": {
"Z": {
"compound": {
"Compound": {
"names": [
"Ofloxacin C18H20FN3O4"
]
}
},
"raw_value": "8",
"specifier": "Z",
"value": [
8.0
]
}
}
}
},
"formula_weight_no_dim": {
"FormulaWeightNoDim": {
"compound": {
"Compound": {
"names": [
"Ofloxacin C18H20FN3O4"
]
}
},
"raw_value": "361.37",
"specifier": "Formula weight",
"value": [
361.37
]
}
},
"specifier": "Space group"
}
}
],
"tables": [
{
"caption": "Table 1 Crystal and structure refinement data of (formerly unknown) lomefloxacin solvate and five re-determinations of fluoroquinoloneantibiotics. Enoxacin 1.7 H2O has previously been reported as the methanol solvate. (CSD/cif-code: ITEKUN)",
"heading": 0,
"tde_raw_table": [
[
"Chemical name",
"Enoxacin",
"Lomefloxacin",
"Nadifloxacin",
"Norfloxacin",
"Norfloxacin",
"Ofloxacin"
],
[
"Empirical formula",
"C15H17FN4O3·1.7H2O",
"C17H20F2N3O3·2H2O ·0.95Cl",
"C19H21FN2O4·0.5H2O",
"C16H18FN3O3",
"C16H18FN3O3·2H2O",
"C18H20FN3O4"
],
[
"Formula weight",
"351.28",
"422.21",
"369.385",
"319.33",
"355.37",
"361.37"
],
[
"Crystal system",
"Monoclinic",
"Monoclinic",
"Monoclinic",
"Triclinic",
"Monoclinic",
"Monoclinic"
],
[
"Space group",
"P21/c (No. 14)",
"P21/c (No. 14)",
"P21/n (No. 14)",
"P (No. 2)",
"P21/c (No. 14)",
"C2/c (No. 15)"
],
[
"Z",
"8",
"4",
"4",
"2",
"4",
"8"
],
[
"a/Å",
"8.4124(6)",
"5.200(1)",
"10.7365(5)",
"4.2600(6)",
"8.2477(6)",
"30.073(6)"
],
[
"b/Å",
"22.0645(15)",
"39.960(8)",
"17.1268(8)",
"9.7217(12)",
"21.6745(17)",
"6.7129(14)"
],
[
"c/Å",
"17.1587(12)",
"9.380(2)",
"18.7756(8)",
"17.862(3)",
"9.5199(7)",
"16.722(3)"
],
[
"α [°]",
"90",
"90",
"90",
"78.225(8)",
"90",
"90"
],
[
"β [°]",
"100.896(1)",
"90.55(3)",
"91.203(3)",
"87.712(9)",
"110.692(1)",
"104.76(3)"
],
[
"γ [°]",
"90",
"90",
"90",
"79.626(7)",
"90",
"90"
],
[
"V/Å3",
"3127.5(4)",
"1949.0(7)",
"3451.7(3)",
"712.34(18)",
"1592.0(2)",
"3264.4(12)"
],
[
"Density [g cm−3]",
"1.492",
"1.439",
"1.422",
"1.489",
"1.483",
"1.471"
],
[
"μ [/mm]",
"0.120",
"0.249",
"0.912",
"0.949",
"0.118",
"0.069"
],
[
"F(000)",
"1481",
"885",
"1560",
"336",
"752",
"1520"
],
[
"Crystal size/mm",
"0.08 × 0.11 × 0.21",
"0.01 × 0.01 × 0.05",
"0.05 × 0.07 × 0.12",
"0.04 × 0.04 × 0.10",
"0.05 × 0.05 × 0.20",
"0.17 × 0.19 × 0.20"
],
[
"Data collection",
"",
"",
"",
"",
"",
""
],
[
"T/K",
"100",
"100",
"100",
"100",
"100",
"100"
],
[
"Radiation type, λ/Å",
"Mo-Kα, 0.7107",
"Synchrotron, 0.8000",
"Cu-Kα, 1.5418",
"Cu-Kα, 1.5418",
"Mo-Kα, 0.7107",
"Ag-Kα, 0.5608"
],
[
"θmin, θmax [°]",
"1.5, 46.5",
"2.3, 25.8",
"3.5, 71.7",
"2.5, 67.3",
"1.9, 33.3",
"1.1, 26.0"
],
[
"(sinθ/λ)max [Å−1]",
"1.02",
"0.54",
"0.62",
"0.60",
"0.77",
"0.78"
],
[
"Tot., Uniq. reflections",
"493757, 27877",
"18001, 2299",
"61505, 6659",
"16718, 2479",
"32868, 6042",
"84774, 6517"
],
[
"Observed refl. [I \u003e 3σ (I)]",
"17859",
"2141",
"4901",
"1990",
"4059",
"4908"
],
[
"Overall completeness [%]",
"99.8",
"87.4",
"98.6",
"96.3",
"98.6",
"99.8"
],
[
"Redundancy",
"17.38",
"6.69",
"8.99",
"6.21",
"5.32",
"12.27"
],
[
"Rint",
"0.042",
"0.086",
"0.033",
"0.075",
"0.037",
"0.054"
],
[
"Nref, Npar",
"17859, 602",
"2141, 243",
"4901, 478",
"1990, 226",
"4059, 292",
"4908, 255"
],
[
"R,wR",
"0.0273, 0.0172",
"0.0703, 0.1056",
"0.0484, 0.0557",
"0.1155, 0.1918",
"0.0311, 0.0261",
"0.0346, 0.0344"
],
[
"S",
"2.78",
"3.91",
"3.09",
"1.59",
"2.18",
"2.73"
],
[
"Δρmin, Δρmax [e Å−3]",
"−0.27, 0.38",
"−0.44, 0.31",
"−0.25, 1.03",
"−0.50, 0.89",
"−0.22, 0.29",
"−0.29, 0.43"
]
],
"tde_table": [
[
"351.28",
[
"Formula weight"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"422.21",
[
"Formula weight"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"369.385",
[
"Formula weight"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"319.33",
[
"Formula weight"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"355.37",
[
"Formula weight"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"361.37",
[
"Formula weight"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"Monoclinic",
[
"Crystal system"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"Monoclinic",
[
"Crystal system"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"Monoclinic",
[
"Crystal system"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"Triclinic",
[
"Crystal system"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"Monoclinic",
[
"Crystal system"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"Monoclinic",
[
"Crystal system"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"P21/c (No. 14)",
[
"Space group"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"P21/c (No. 14)",
[
"Space group"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"P21/n (No. 14)",
[
"Space group"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"P (No. 2)",
[
"Space group"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"P21/c (No. 14)",
[
"Space group"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"C2/c (No. 15)",
[
"Space group"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"8",
[
"Z"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"4",
[
"Z"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"4",
[
"Z"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"2",
[
"Z"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"4",
[
"Z"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"8",
[
"Z"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"8.4124(6)",
[
"a/Å"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"5.200(1)",
[
"a/Å"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"10.7365(5)",
[
"a/Å"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"4.2600(6)",
[
"a/Å"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"8.2477(6)",
[
"a/Å"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"30.073(6)",
[
"a/Å"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"22.0645(15)",
[
"b/Å"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"39.960(8)",
[
"b/Å"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"17.1268(8)",
[
"b/Å"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"9.7217(12)",
[
"b/Å"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"21.6745(17)",
[
"b/Å"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"6.7129(14)",
[
"b/Å"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"17.1587(12)",
[
"c/Å"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"9.380(2)",
[
"c/Å"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"18.7756(8)",
[
"c/Å"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"17.862(3)",
[
"c/Å"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"9.5199(7)",
[
"c/Å"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"16.722(3)",
[
"c/Å"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"90",
[
"α [°]"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"90",
[
"α [°]"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"90",
[
"α [°]"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"78.225(8)",
[
"α [°]"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"90",
[
"α [°]"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"90",
[
"α [°]"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"100.896(1)",
[
"β [°]"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"90.55(3)",
[
"β [°]"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"91.203(3)",
[
"β [°]"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"87.712(9)",
[
"β [°]"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"110.692(1)",
[
"β [°]"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"104.76(3)",
[
"β [°]"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"90",
[
"γ [°]"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"90",
[
"γ [°]"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"90",
[
"γ [°]"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"79.626(7)",
[
"γ [°]"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"90",
[
"γ [°]"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"90",
[
"γ [°]"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"3127.5(4)",
[
"V/Å3"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"1949.0(7)",
[
"V/Å3"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"3451.7(3)",
[
"V/Å3"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"712.34(18)",
[
"V/Å3"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"1592.0(2)",
[
"V/Å3"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"3264.4(12)",
[
"V/Å3"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"1.492",
[
"Density [g cm−3]"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"1.439",
[
"Density [g cm−3]"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"1.422",
[
"Density [g cm−3]"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"1.489",
[
"Density [g cm−3]"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"1.483",
[
"Density [g cm−3]"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"1.471",
[
"Density [g cm−3]"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"0.120",
[
"μ [/mm]"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"0.249",
[
"μ [/mm]"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"0.912",
[
"μ [/mm]"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"0.949",
[
"μ [/mm]"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"0.118",
[
"μ [/mm]"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"0.069",
[
"μ [/mm]"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"1481",
[
"F(000)"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"885",
[
"F(000)"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"1560",
[
"F(000)"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"336",
[
"F(000)"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"752",
[
"F(000)"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"1520",
[
"F(000)"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"0.08 × 0.11 × 0.21",
[
"Crystal size/mm"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"0.01 × 0.01 × 0.05",
[
"Crystal size/mm"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"0.05 × 0.07 × 0.12",
[
"Crystal size/mm"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"0.04 × 0.04 × 0.10",
[
"Crystal size/mm"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"0.05 × 0.05 × 0.20",
[
"Crystal size/mm"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"0.17 × 0.19 × 0.20",
[
"Crystal size/mm"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"NoValue",
[
"Data collection"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"NoValue",
[
"Data collection"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"NoValue",
[
"Data collection"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"NoValue",
[
"Data collection"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"NoValue",
[
"Data collection"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"NoValue",
[
"Data collection"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"100",
[
"T/K"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"100",
[
"T/K"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"100",
[
"T/K"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"100",
[
"T/K"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"100",
[
"T/K"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"100",
[
"T/K"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"Mo-Kα, 0.7107",
[
"Radiation type, λ/Å"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"Synchrotron, 0.8000",
[
"Radiation type, λ/Å"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"Cu-Kα, 1.5418",
[
"Radiation type, λ/Å"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"Cu-Kα, 1.5418",
[
"Radiation type, λ/Å"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"Mo-Kα, 0.7107",
[
"Radiation type, λ/Å"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"Ag-Kα, 0.5608",
[
"Radiation type, λ/Å"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"1.5, 46.5",
[
"θmin, θmax [°]"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"2.3, 25.8",
[
"θmin, θmax [°]"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"3.5, 71.7",
[
"θmin, θmax [°]"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"2.5, 67.3",
[
"θmin, θmax [°]"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"1.9, 33.3",
[
"θmin, θmax [°]"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"1.1, 26.0",
[
"θmin, θmax [°]"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"1.02",
[
"(sinθ/λ)max [Å−1]"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"0.54",
[
"(sinθ/λ)max [Å−1]"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"0.62",
[
"(sinθ/λ)max [Å−1]"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"0.60",
[
"(sinθ/λ)max [Å−1]"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"0.77",
[
"(sinθ/λ)max [Å−1]"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"0.78",
[
"(sinθ/λ)max [Å−1]"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"493757, 27877",
[
"Tot., Uniq. reflections"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"18001, 2299",
[
"Tot., Uniq. reflections"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"61505, 6659",
[
"Tot., Uniq. reflections"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"16718, 2479",
[
"Tot., Uniq. reflections"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"32868, 6042",
[
"Tot., Uniq. reflections"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"84774, 6517",
[
"Tot., Uniq. reflections"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"17859",
[
"Observed refl. [I \u003e 3σ (I)]"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"2141",
[
"Observed refl. [I \u003e 3σ (I)]"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"4901",
[
"Observed refl. [I \u003e 3σ (I)]"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"1990",
[
"Observed refl. [I \u003e 3σ (I)]"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"4059",
[
"Observed refl. [I \u003e 3σ (I)]"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"4908",
[
"Observed refl. [I \u003e 3σ (I)]"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"99.8",
[
"Overall completeness [%]"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"87.4",
[
"Overall completeness [%]"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"98.6",
[
"Overall completeness [%]"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"96.3",
[
"Overall completeness [%]"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"98.6",
[
"Overall completeness [%]"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"99.8",
[
"Overall completeness [%]"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"17.38",
[
"Redundancy"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"6.69",
[
"Redundancy"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"8.99",
[
"Redundancy"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"6.21",
[
"Redundancy"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"5.32",
[
"Redundancy"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"12.27",
[
"Redundancy"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"0.042",
[
"Rint"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"0.086",
[
"Rint"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"0.033",
[
"Rint"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"0.075",
[
"Rint"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"0.037",
[
"Rint"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"0.054",
[
"Rint"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"17859, 602",
[
"Nref, Npar"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"2141, 243",
[
"Nref, Npar"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"4901, 478",
[
"Nref, Npar"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"1990, 226",
[
"Nref, Npar"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"4059, 292",
[
"Nref, Npar"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"4908, 255",
[
"Nref, Npar"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"0.0273, 0.0172",
[
"R,wR"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"0.0703, 0.1056",
[
"R,wR"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"0.0484, 0.0557",
[
"R,wR"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"0.1155, 0.1918",
[
"R,wR"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"0.0311, 0.0261",
[
"R,wR"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"0.0346, 0.0344",
[
"R,wR"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"2.78",
[
"S"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"3.91",
[
"S"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"3.09",
[
"S"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"1.59",
[
"S"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"2.18",
[
"S"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"2.73",
[
"S"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
],
[
"−0.27, 0.38",
[
"Δρmin, Δρmax [e Å−3]"
],
[
"Enoxacin",
"C15H17FN4O3·1.7H2O"
]
],
[
"−0.44, 0.31",
[
"Δρmin, Δρmax [e Å−3]"
],
[
"Lomefloxacin",
"C17H20F2N3O3·2H2O ·0.95Cl"
]
],
[
"−0.25, 1.03",
[
"Δρmin, Δρmax [e Å−3]"
],
[
"Nadifloxacin",
"C19H21FN2O4·0.5H2O"
]
],
[
"−0.50, 0.89",
[
"Δρmin, Δρmax [e Å−3]"
],
[
"Norfloxacin",
"C16H18FN3O3"
]
],
[
"−0.22, 0.29",
[
"Δρmin, Δρmax [e Å−3]"
],
[
"Norfloxacin",
"C16H18FN3O3·2H2O"
]
],
[
"−0.29, 0.43",
[
"Δρmin, Δρmax [e Å−3]"
],
[
"Ofloxacin",
"C18H20FN3O4"
]
]
]
},
{
"caption": "Table 2 The ESP was mapped on the van der Waals surface. Twelve fluoroquinolone structures were compared following the method developed by Politzer et al. Structures are grouped according to their formal charges. +S is the average positive, −S the average negative overall potential. Π denotes the average deviation of the overall potential and σ2tot the total variance of the surface potential",
"heading": 0,
"tde_raw_table": [
[
"",
"",
"Uncharged structures",
"Uncharged structures",
"Uncharged structures",
"Uncharged structures",
"Cationic structures",
"Cationic structures",
"Cationic structures",
"Cationic structures",
"Zwitterionic structures",
"Zwitterionic structures",
"Zwitterionic structures",
"Zwitterionic structures"
],
[
"Politzer Analysis",
"Fluoroquinolone",
"nadi",
"nor",
"oflox",
"cipro",
"flero",
"lome",
"moxi",
"cipro",
"eno",
"eno",
"nor",
"spar"
],
[
"Politzer Analysis",
"Solvate",
"0.5H2O",
"—",
"—",
"HCl",
"H2O HCl",
"4 H2O HCl",
"HCl 0.5 H2O 0.5 CH3OH",
"6 H2O",
"3.4 H2O",
"3 H2O",
"2 H2O",
"3 H2O"
],
[
"Politzer Analysis",
"Formal Charge Distribution",
"0",
"0",
"0",
"+",
"+",
"+",
"+",
"+−",
"+−",
"+−",
"+−",
"+−"
],
[
"Politzer Analysis",
"+S[e Å−1]",
"0.069",
"0.073",
"0.057",
"0.087",
"0.083",
"0.083",
"0.072",
"0.132",
"0.121",
"0.127",
"0.136",
"0.105"
],
[
"Politzer Analysis",
"−S[e Å−1]",
"−0.060",
"−0.060",
"−0.059",
"−0.084",
"−0.076",
"−0.076",
"−0.074",
"−0.138",
"−0.131",
"−0.136",
"−0.138",
"−0.126"
],
[
"Politzer Analysis",
"Π[e Å−1]",
"0.064",
"0.067",
"0.058",
"0.085",
"0.080",
"0.079",
"0.073",
"0.135",
"0.125",
"0.130",
"0.137",
"0.114"
],
[
"Politzer Analysis",
"σ2tot[e2 Å−2]",
"0.011",
"0.012",
"0.009",
"0.022",
"0.017",
"0.020",
"0.017",
"0.053",
"0.049",
"0.052",
"0.053",
"0.043"
]
],
"tde_table": [
[
"0",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Uncharged structures",
"nadi",
"0.5H2O"
]
],
[
"0",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Uncharged structures",
"nor",
"—"
]
],
[
"0",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Uncharged structures",
"oflox",
"—"
]
],
[
"+",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Uncharged structures",
"cipro",
"HCl"
]
],
[
"+",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Cationic structures",
"flero",
"H2O HCl"
]
],
[
"+",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Cationic structures",
"lome",
"4 H2O HCl"
]
],
[
"+",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Cationic structures",
"moxi",
"HCl 0.5 H2O 0.5 CH3OH"
]
],
[
"+−",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Cationic structures",
"cipro",
"6 H2O"
]
],
[
"+−",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Zwitterionic structures",
"eno",
"3.4 H2O"
]
],
[
"+−",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Zwitterionic structures",
"eno",
"3 H2O"
]
],
[
"+−",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Zwitterionic structures",
"nor",
"2 H2O"
]
],
[
"+−",
[
"Politzer Analysis",
"Formal Charge Distribution"
],
[
"Zwitterionic structures",
"spar",
"3 H2O"
]
],
[
"0.069",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Uncharged structures",
"nadi",
"0.5H2O"
]
],
[
"0.073",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Uncharged structures",
"nor",
"—"
]
],
[
"0.057",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Uncharged structures",
"oflox",
"—"
]
],
[
"0.087",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Uncharged structures",
"cipro",
"HCl"
]
],
[
"0.083",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Cationic structures",
"flero",
"H2O HCl"
]
],
[
"0.083",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Cationic structures",
"lome",
"4 H2O HCl"
]
],
[
"0.072",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Cationic structures",
"moxi",
"HCl 0.5 H2O 0.5 CH3OH"
]
],
[
"0.132",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Cationic structures",
"cipro",
"6 H2O"
]
],
[
"0.121",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Zwitterionic structures",
"eno",
"3.4 H2O"
]
],
[
"0.127",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Zwitterionic structures",
"eno",
"3 H2O"
]
],
[
"0.136",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Zwitterionic structures",
"nor",
"2 H2O"
]
],
[
"0.105",
[
"Politzer Analysis",
"+S[e Å−1]"
],
[
"Zwitterionic structures",
"spar",
"3 H2O"
]
],
[
"−0.060",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Uncharged structures",
"nadi",
"0.5H2O"
]
],
[
"−0.060",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Uncharged structures",
"nor",
"—"
]
],
[
"−0.059",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Uncharged structures",
"oflox",
"—"
]
],
[
"−0.084",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Uncharged structures",
"cipro",
"HCl"
]
],
[
"−0.076",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Cationic structures",
"flero",
"H2O HCl"
]
],
[
"−0.076",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Cationic structures",
"lome",
"4 H2O HCl"
]
],
[
"−0.074",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Cationic structures",
"moxi",
"HCl 0.5 H2O 0.5 CH3OH"
]
],
[
"−0.138",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Cationic structures",
"cipro",
"6 H2O"
]
],
[
"−0.131",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Zwitterionic structures",
"eno",
"3.4 H2O"
]
],
[
"−0.136",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Zwitterionic structures",
"eno",
"3 H2O"
]
],
[
"−0.138",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Zwitterionic structures",
"nor",
"2 H2O"
]
],
[
"−0.126",
[
"Politzer Analysis",
"−S[e Å−1]"
],
[
"Zwitterionic structures",
"spar",
"3 H2O"
]
],
[
"0.064",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Uncharged structures",
"nadi",
"0.5H2O"
]
],
[
"0.067",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Uncharged structures",
"nor",
"—"
]
],
[
"0.058",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Uncharged structures",
"oflox",
"—"
]
],
[
"0.085",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Uncharged structures",
"cipro",
"HCl"
]
],
[
"0.080",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Cationic structures",
"flero",
"H2O HCl"
]
],
[
"0.079",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Cationic structures",
"lome",
"4 H2O HCl"
]
],
[
"0.073",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Cationic structures",
"moxi",
"HCl 0.5 H2O 0.5 CH3OH"
]
],
[
"0.135",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Cationic structures",
"cipro",
"6 H2O"
]
],
[
"0.125",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Zwitterionic structures",
"eno",
"3.4 H2O"
]
],
[
"0.130",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Zwitterionic structures",
"eno",
"3 H2O"
]
],
[
"0.137",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Zwitterionic structures",
"nor",
"2 H2O"
]
],
[
"0.114",
[
"Politzer Analysis",
"Π[e Å−1]"
],
[
"Zwitterionic structures",
"spar",
"3 H2O"
]
],
[
"0.011",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Uncharged structures",
"nadi",
"0.5H2O"
]
],
[
"0.012",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Uncharged structures",
"nor",
"—"
]
],
[
"0.009",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Uncharged structures",
"oflox",
"—"
]
],
[
"0.022",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Uncharged structures",
"cipro",
"HCl"
]
],
[
"0.017",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Cationic structures",
"flero",
"H2O HCl"
]
],
[
"0.020",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Cationic structures",
"lome",
"4 H2O HCl"
]
],
[
"0.017",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Cationic structures",
"moxi",
"HCl 0.5 H2O 0.5 CH3OH"
]
],
[
"0.053",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Cationic structures",
"cipro",
"6 H2O"
]
],
[
"0.049",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Zwitterionic structures",
"eno",
"3.4 H2O"
]
],
[
"0.052",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Zwitterionic structures",
"eno",
"3 H2O"
]
],
[
"0.053",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Zwitterionic structures",
"nor",
"2 H2O"
]
],
[
"0.043",
[
"Politzer Analysis",
"σ2tot[e2 Å−2]"
],
[
"Zwitterionic structures",
"spar",
"3 H2O"
]
]
]
},
{
"caption": "Table 3 Dipole moment magnitudes of twelve fluoroquinolone structures from (a) invariom pseudoatom density fragments (INV) (b) single-point calculations (SP) from experimental geometries (c) multipole projections (MP) of these single-point calculations. All values were calculated for the molecular center of mass as the choice of origin and are given in Debye. Solvent molecules were excluded from calculations",
"heading": 0,
"tde_raw_table": [
[
"",
"",
"Uncharged structures",
"Uncharged structures",
"Uncharged structures",
"Uncharged structures",
"Cationic structures",
"Cationic structures",
"Cationic structures",
"Cationic structures",
"Zwitterionic structures",
"Zwitterionic structures",
"Zwitterionic structures",
"Zwitterionic structures"
],
[
"Dipole moment",
"Fluoroquinolone",
"nadi",
"nor",
"oflox",
"cipro",
"flero",
"lome",
"moxi",
"cipro",
"eno",
"eno",
"nor",
"spar"
],
[
"Dipole moment",
"Solvate",
"0.5 H2O",
"—",
"—",
"HCl",
"H2O HCl",
"2 H2O HCl",
"0.5 H2O HCl CH3OH",
"6 H2O",
"1.72 H2O",
"3 H2O",
"2 H2O",
"3 H2O"
],
[
"Dipole moment",
"Formal Charge Distribution",
"0",
"0",
"0",
"+",
"+",
"+",
"+",
"+−",
"+−",
"+−",
"+−",
"+−"
],
[
"Dipole moment",
"Invariom",
"13.9",
"13.8",
"13.4",
"24.1",
"22.4",
"23.4",
"24.0",
"39.4",
"37.5",
"37.6",
"38.4",
"37.4"
],
[
"Dipole moment",
"Single Point (SP) Calculation",
"10.3",
"11.0",
"10.8",
"—",
"—",
"—",
"—",
"40.9",
"40.4",
"40.7",
"41.0",
"42.9"
],
[
"Dipole moment",
"Multipole Projection (MP) of SP",
"15.3",
"12.8",
"12.6",
"28.7",
"28.1",
"26.9",
"29.6",
"37.7",
"36.6",
"37.4",
"37.7",
"37.7"
],
[
"Dipole moment",
"Difference (INV - MP)",
"−1.4",
"1.0",
"0.8",
"−4.6",
"−5.7",
"−3.5",
"−5.6",
"1.7",
"0.9",
"0.2",
"0.7",
"−0.3"
],
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]",
"−9.2",
"7.8",
"6.3",
"−16.0",
"−20.3",
"13.0",
"−18.9",
"4.5",
"2.4",
"0.5",
"1.9",
"−0.8"
]
],
"tde_table": [
[
"0",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Uncharged structures",
"nadi",
"0.5 H2O"
]
],
[
"0",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Uncharged structures",
"nor",
"—"
]
],
[
"0",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Uncharged structures",
"oflox",
"—"
]
],
[
"+",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Uncharged structures",
"cipro",
"HCl"
]
],
[
"+",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Cationic structures",
"flero",
"H2O HCl"
]
],
[
"+",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Cationic structures",
"lome",
"2 H2O HCl"
]
],
[
"+",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Cationic structures",
"moxi",
"0.5 H2O HCl CH3OH"
]
],
[
"+−",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Cationic structures",
"cipro",
"6 H2O"
]
],
[
"+−",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Zwitterionic structures",
"eno",
"1.72 H2O"
]
],
[
"+−",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Zwitterionic structures",
"eno",
"3 H2O"
]
],
[
"+−",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Zwitterionic structures",
"nor",
"2 H2O"
]
],
[
"+−",
[
"Dipole moment",
"Formal Charge Distribution"
],
[
"Zwitterionic structures",
"spar",
"3 H2O"
]
],
[
"13.9",
[
"Dipole moment",
"Invariom"
],
[
"Uncharged structures",
"nadi",
"0.5 H2O"
]
],
[
"13.8",
[
"Dipole moment",
"Invariom"
],
[
"Uncharged structures",
"nor",
"—"
]
],
[
"13.4",
[
"Dipole moment",
"Invariom"
],
[
"Uncharged structures",
"oflox",
"—"
]
],
[
"24.1",
[
"Dipole moment",
"Invariom"
],
[
"Uncharged structures",
"cipro",
"HCl"
]
],
[
"22.4",
[
"Dipole moment",
"Invariom"
],
[
"Cationic structures",
"flero",
"H2O HCl"
]
],
[
"23.4",
[
"Dipole moment",
"Invariom"
],
[
"Cationic structures",
"lome",
"2 H2O HCl"
]
],
[
"24.0",
[
"Dipole moment",
"Invariom"
],
[
"Cationic structures",
"moxi",
"0.5 H2O HCl CH3OH"
]
],
[
"39.4",
[
"Dipole moment",
"Invariom"
],
[
"Cationic structures",
"cipro",
"6 H2O"
]
],
[
"37.5",
[
"Dipole moment",
"Invariom"
],
[
"Zwitterionic structures",
"eno",
"1.72 H2O"
]
],
[
"37.6",
[
"Dipole moment",
"Invariom"
],
[
"Zwitterionic structures",
"eno",
"3 H2O"
]
],
[
"38.4",
[
"Dipole moment",
"Invariom"
],
[
"Zwitterionic structures",
"nor",
"2 H2O"
]
],
[
"37.4",
[
"Dipole moment",
"Invariom"
],
[
"Zwitterionic structures",
"spar",
"3 H2O"
]
],
[
"10.3",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Uncharged structures",
"nadi",
"0.5 H2O"
]
],
[
"11.0",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Uncharged structures",
"nor",
"—"
]
],
[
"10.8",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Uncharged structures",
"oflox",
"—"
]
],
[
"NoValue",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Uncharged structures",
"cipro",
"HCl"
]
],
[
"NoValue",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Cationic structures",
"flero",
"H2O HCl"
]
],
[
"NoValue",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Cationic structures",
"lome",
"2 H2O HCl"
]
],
[
"NoValue",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Cationic structures",
"moxi",
"0.5 H2O HCl CH3OH"
]
],
[
"40.9",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Cationic structures",
"cipro",
"6 H2O"
]
],
[
"40.4",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Zwitterionic structures",
"eno",
"1.72 H2O"
]
],
[
"40.7",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Zwitterionic structures",
"eno",
"3 H2O"
]
],
[
"41.0",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Zwitterionic structures",
"nor",
"2 H2O"
]
],
[
"42.9",
[
"Dipole moment",
"Single Point (SP) Calculation"
],
[
"Zwitterionic structures",
"spar",
"3 H2O"
]
],
[
"15.3",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Uncharged structures",
"nadi",
"0.5 H2O"
]
],
[
"12.8",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Uncharged structures",
"nor",
"—"
]
],
[
"12.6",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Uncharged structures",
"oflox",
"—"
]
],
[
"28.7",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Uncharged structures",
"cipro",
"HCl"
]
],
[
"28.1",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Cationic structures",
"flero",
"H2O HCl"
]
],
[
"26.9",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Cationic structures",
"lome",
"2 H2O HCl"
]
],
[
"29.6",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Cationic structures",
"moxi",
"0.5 H2O HCl CH3OH"
]
],
[
"37.7",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Cationic structures",
"cipro",
"6 H2O"
]
],
[
"36.6",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Zwitterionic structures",
"eno",
"1.72 H2O"
]
],
[
"37.4",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Zwitterionic structures",
"eno",
"3 H2O"
]
],
[
"37.7",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Zwitterionic structures",
"nor",
"2 H2O"
]
],
[
"37.7",
[
"Dipole moment",
"Multipole Projection (MP) of SP"
],
[
"Zwitterionic structures",
"spar",
"3 H2O"
]
],
[
"−1.4",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Uncharged structures",
"nadi",
"0.5 H2O"
]
],
[
"1.0",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Uncharged structures",
"nor",
"—"
]
],
[
"0.8",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Uncharged structures",
"oflox",
"—"
]
],
[
"−4.6",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Uncharged structures",
"cipro",
"HCl"
]
],
[
"−5.7",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Cationic structures",
"flero",
"H2O HCl"
]
],
[
"−3.5",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Cationic structures",
"lome",
"2 H2O HCl"
]
],
[
"−5.6",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Cationic structures",
"moxi",
"0.5 H2O HCl CH3OH"
]
],
[
"1.7",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Cationic structures",
"cipro",
"6 H2O"
]
],
[
"0.9",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Zwitterionic structures",
"eno",
"1.72 H2O"
]
],
[
"0.2",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Zwitterionic structures",
"eno",
"3 H2O"
]
],
[
"0.7",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Zwitterionic structures",
"nor",
"2 H2O"
]
],
[
"−0.3",
[
"Dipole moment",
"Difference (INV - MP)"
],
[
"Zwitterionic structures",
"spar",
"3 H2O"
]
],
[
"−9.2",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Uncharged structures",
"nadi",
"0.5 H2O"
]
],
[
"7.8",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Uncharged structures",
"nor",
"—"
]
],
[
"6.3",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Uncharged structures",
"oflox",
"—"
]
],
[
"−16.0",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Uncharged structures",
"cipro",
"HCl"
]
],
[
"−20.3",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Cationic structures",
"flero",
"H2O HCl"
]
],
[
"13.0",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Cationic structures",
"lome",
"2 H2O HCl"
]
],
[
"−18.9",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Cationic structures",
"moxi",
"0.5 H2O HCl CH3OH"
]
],
[
"4.5",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Cationic structures",
"cipro",
"6 H2O"
]
],
[
"2.4",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Zwitterionic structures",
"eno",
"1.72 H2O"
]
],
[
"0.5",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Zwitterionic structures",
"eno",
"3 H2O"
]
],
[
"1.9",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Zwitterionic structures",
"nor",
"2 H2O"
]
],
[
"−0.8",
[
"Dipole moment",
"Divergence [(INV - MP)/MP] [%]"
],
[
"Zwitterionic structures",
"spar",
"3 H2O"
]
]
]
}
]
}
]