Information card for entry 2300262

Structure parameters

• Chemical name: 1-cyclopropyl-6-fiuoro-4-oxo-7-(1-piperazinyl)- 1,4-dihydroquinoline-3-carboxylic acid) hexahydrate
• Formula: C17 H30 F N3 O9
• Calculated formula: C17 H30 F N3 O9
• SMILES: c12cc(F)c(N3CC[NH2+]CC3)cc1n(C1CC1)cc(C(=O)[O-])c2=O.O.O.O.O.O.O
• Title of publication: Towards extracting the charge density from normal-resolution data
• Authors of publication: Dittrich, B.; Hübschle, C. B.; Holstein, J. J.; Fabbiani, F. P. A.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 6
• Pages of publication: 1110 - 1121
• a: 9.507 ± 0.0001 Å
• b: 9.9649 ± 0.0001 Å
• c: 11.0233 ± 0.0001 Å
• α: 94.182 ± 0.001°
• β: 100.118 ± 0.001°
• γ: 91.432 ± 0.001°
• Cell volume: 1024.57 ± 0.018 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for all reflections included in the refinement: 0.0229
• Goodness-of-fit parameter for all reflections included in the refinement: 2.4309
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes