Information card for entry 2235405

Structure parameters

• Chemical name: 7-{4-[(1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}-1-cyclopropyl-6- fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• Formula: C25 H24 F N3 O5
• Calculated formula: C25 H24 F N3 O5
• SMILES: Fc1cc2c(cc1N1CCN(CC1)Cc1ccc3c(c1)OCO3)n(cc(c2=O)C(=O)O)C1CC1
• Title of publication: 7-{4-[(1,3-Benzodioxol-5-yl)methyl]piperazin-1-yl}-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• Authors of publication: Wang, Shuo; Shan, Guangzhi; Guo, Huiyuan; Liu, Mingliang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2264
• a: 8.62 ± 0.0005 Å
• b: 9.7068 ± 0.0009 Å
• c: 13.768 ± 0.0013 Å
• α: 79.089 ± 0.008°
• β: 76 ± 0.006°
• γ: 87.939 ± 0.006°
• Cell volume: 1097.52 ± 0.16 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 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: 0.0389
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes