Information card for entry 2236233

Structure parameters

• Chemical name: 7-[(7<i>S</i>)-7-Azaniumyl-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1- [(1<i>S</i>,2<i>R</i>)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline- 3-carboxylate methanol monosolvate
• Formula: C20 H22 Cl F2 N3 O4
• Calculated formula: C20 H22 Cl F2 N3 O4
• SMILES: Clc1c(N2CC3([C@H]([NH3+])C2)CC3)c(F)cc2c(=O)c(cn(c12)[C@H]1[C@@H](F)C1)C(=O)[O-].OC
• Title of publication: 7-[(7<i>S</i>)-7-Azaniumyl-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1<i>S</i>,2<i>R</i>)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate methanol monosolvate
• Authors of publication: Xu, Wen-jie; Qiu, Xue-hui; Hua, Huai-jie; Tan, Song-de; Ding, Hai-yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2794
• a: 8.7455 ± 0.0003 Å
• b: 8.2968 ± 0.0003 Å
• c: 14.0638 ± 0.0004 Å
• α: 90°
• β: 104.474 ± 0.003°
• γ: 90°
• Cell volume: 988.08 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes