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Enoxacin C15H17FN4O3·1.7H2O

Crystal

Specifier	Space group
Extraction Method	AutoTableParser
Specifier Updated	False

UnitCell

Specifier	Crystal system
System	Monoclinic

CellVolume

Value	3127.5
Units	Angstrom^(3.0)
Raw Value	3127.5(4)
Raw Units	Å3
Specifier	V
error	0.4

SpaceGroup

Symbol	P21/c
Specifier	Space group

CellLengthA

Value	8.4124
Units	Angstrom^(1.0)
Raw Value	8.4124(6)
Raw Units	Å
Specifier	a
error	0.0006000000000000001

CellLengthB

Value	22.0645
Units	Angstrom^(1.0)
Raw Value	22.0645(15)
Raw Units	Å
Specifier	b
error	0.0015

CellAngleBeta

Value	100.896
Units	Degrees^(1.0)
Raw Value	100.896(1)
Raw Units	[°]
Specifier	β
error	0.001

CellAngleAlpha

Value	90.0
Units	Degrees^(1.0)
Raw Value	90
Raw Units	[°]
Specifier	α

CellAngleGamma

Value	90.0
Units	Degrees^(1.0)
Raw Value	90
Raw Units	[°]
Specifier	γ

DiffractionParams

Specifier	Space group

Z

Value	8.0
Raw Value	8
Specifier	Z

F

Value	1481.0
Raw Value	1481
Specifier	F(000)

AppliedTemperature

Value	100.0
Units	Kelvin^(1.0)
Raw Value	100
Raw Units	K
Specifier	T

AbsorptionCoefficient

Value	0.12
Units	(10^3.0) * Meter^(-1.0)
Raw Value	0.120
Raw Units	[/mm]
Specifier	μ

FormulaWeightNoDim

Value	422.21
Raw Value	422.21
Specifier	Formula weight

Nadifloxacin C19H21FN2O4·0.5H2O

Crystal

Specifier	Space group
Extraction Method	AutoTableParser
Specifier Updated	False

UnitCell

Specifier	Crystal system
System	Monoclinic

CellVolume

Value	1949.0
Units	Angstrom^(3.0)
Raw Value	1949.0(7)
Raw Units	Å3
Specifier	V
error	0.7000000000000001

SpaceGroup

Symbol	P21/c
Specifier	Space group

CellLengthA

Value	5.2
Units	Angstrom^(1.0)
Raw Value	5.200(1)
Raw Units	Å
Specifier	a
error	0.001

CellLengthB

Value	39.96
Units	Angstrom^(1.0)
Raw Value	39.960(8)
Raw Units	Å
Specifier	b
error	0.008

CellAngleBeta

Value	90.55
Units	Degrees^(1.0)
Raw Value	90.55(3)
Raw Units	[°]
Specifier	β
error	0.03

CellAngleAlpha

Value	90.0
Units	Degrees^(1.0)
Raw Value	90
Raw Units	[°]
Specifier	α

CellAngleGamma

Value	90.0
Units	Degrees^(1.0)
Raw Value	90
Raw Units	[°]
Specifier	γ

DiffractionParams

Specifier	Space group

Z

Value	4.0
Raw Value	4
Specifier	Z

F

Value	885.0
Raw Value	885
Specifier	F(000)

AppliedTemperature

Value	100.0
Units	Kelvin^(1.0)
Raw Value	100
Raw Units	K
Specifier	T

AbsorptionCoefficient

Value	0.249
Units	(10^3.0) * Meter^(-1.0)
Raw Value	0.249
Raw Units	[/mm]
Specifier	μ

FormulaWeightNoDim

Value	369.385
Raw Value	369.385
Specifier	Formula weight

Norfloxacin C16H18FN3O3

Crystal

Specifier	Space group
Extraction Method	AutoTableParser
Specifier Updated	False

UnitCell

Specifier	Crystal system
System	Triclinic

CellVolume

Value	712.34
Units	Angstrom^(3.0)
Raw Value	712.34(18)
Raw Units	Å3
Specifier	V
error	0.18

SpaceGroup

Symbol	P
Specifier	Space group

CellLengthA

Value	4.26
Units	Angstrom^(1.0)
Raw Value	4.2600(6)
Raw Units	Å
Specifier	a
error	0.0006000000000000001

CellLengthB

Value	9.7217
Units	Angstrom^(1.0)
Raw Value	9.7217(12)
Raw Units	Å
Specifier	b
error	0.0012000000000000001

CellLengthC

Value	17.862
Units	Angstrom^(1.0)
Raw Value	17.862(3)
Raw Units	Å
Specifier	c
error	0.003

CellAngleBeta

Value	87.712
Units	Degrees^(1.0)
Raw Value	87.712(9)
Raw Units	[°]
Specifier	β
error	0.009000000000000001

CellAngleAlpha

Value	78.225
Units	Degrees^(1.0)
Raw Value	78.225(8)
Raw Units	[°]
Specifier	α
error	0.008

CellAngleGamma

Value	79.626
Units	Degrees^(1.0)
Raw Value	79.626(7)
Raw Units	[°]
Specifier	γ
error	0.007

DiffractionParams

Specifier	Space group

Z

Value	2.0
Raw Value	2
Specifier	Z

F

Value	336.0
Raw Value	336
Specifier	F(000)

AppliedTemperature

Value	100.0
Units	Kelvin^(1.0)
Raw Value	100
Raw Units	K
Specifier	T

AbsorptionCoefficient

Value	0.949
Units	(10^3.0) * Meter^(-1.0)
Raw Value	0.949
Raw Units	[/mm]
Specifier	μ

FormulaWeightNoDim

Value	319.33
Raw Value	319.33
Specifier	Formula weight

Norfloxacin C16H18FN3O3·2H2O

Crystal

Specifier	Space group
Extraction Method	AutoTableParser
Specifier Updated	False

UnitCell

Specifier	Crystal system
System	Monoclinic

CellVolume

Value	1592.0
Units	Angstrom^(3.0)
Raw Value	1592.0(2)
Raw Units	Å3
Specifier	V
error	0.2

SpaceGroup

Symbol	P21/c
Specifier	Space group

CellLengthA

Value	8.2477
Units	Angstrom^(1.0)
Raw Value	8.2477(6)
Raw Units	Å
Specifier	a
error	0.0006000000000000001

CellLengthB

Value	21.6745
Units	Angstrom^(1.0)
Raw Value	21.6745(17)
Raw Units	Å
Specifier	b
error	0.0017000000000000001

CellAngleBeta

Value	110.692
Units	Degrees^(1.0)
Raw Value	110.692(1)
Raw Units	[°]
Specifier	β
error	0.001

CellAngleAlpha

Value	90.0
Units	Degrees^(1.0)
Raw Value	90
Raw Units	[°]
Specifier	α

CellAngleGamma

Value	90.0
Units	Degrees^(1.0)
Raw Value	90
Raw Units	[°]
Specifier	γ

DiffractionParams

Specifier	Space group

Z

Value	4.0
Raw Value	4
Specifier	Z

F

Value	752.0
Raw Value	752
Specifier	F(000)

AppliedTemperature

Value	100.0
Units	Kelvin^(1.0)
Raw Value	100
Raw Units	K
Specifier	T

AbsorptionCoefficient

Value	0.118
Units	(10^3.0) * Meter^(-1.0)
Raw Value	0.118
Raw Units	[/mm]
Specifier	μ

FormulaWeightNoDim

Value	355.37
Raw Value	355.37
Specifier	Formula weight

Ofloxacin C18H20FN3O4

Crystal

Specifier	Space group
Extraction Method	AutoTableParser
Specifier Updated	False

UnitCell

Specifier	Crystal system
System	Monoclinic

CellVolume

Value	3264.4
Units	Angstrom^(3.0)
Raw Value	3264.4(12)
Raw Units	Å3
Specifier	V
error	1.2000000000000002

SpaceGroup

Symbol	C2/c
Specifier	Space group

CellLengthA

Value	30.073
Units	Angstrom^(1.0)
Raw Value	30.073(6)
Raw Units	Å
Specifier	a
error	0.006

CellLengthB

Value	6.7129
Units	Angstrom^(1.0)
Raw Value	6.7129(14)
Raw Units	Å
Specifier	b
error	0.0014

CellAngleBeta

Value	104.76
Units	Degrees^(1.0)
Raw Value	104.76(3)
Raw Units	[°]
Specifier	β
error	0.03

CellAngleAlpha

Value	90.0
Units	Degrees^(1.0)
Raw Value	90
Raw Units	[°]
Specifier	α

CellAngleGamma

Value	90.0
Units	Degrees^(1.0)
Raw Value	90
Raw Units	[°]
Specifier	γ

DiffractionParams

Specifier	Space group

Z

Value	8.0
Raw Value	8
Specifier	Z

F

Value	1520.0
Raw Value	1520
Specifier	F(000)

AppliedTemperature

Value	100.0
Units	Kelvin^(1.0)
Raw Value	100
Raw Units	K
Specifier	T

AbsorptionCoefficient

Value	0.069
Units	(10^3.0) * Meter^(-1.0)
Raw Value	0.069
Raw Units	[/mm]
Specifier	μ

FormulaWeightNoDim

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