Information card for entry 2203682

Structure parameters

• Formula: C12 H9 Cl F N O3
• Calculated formula: C12 H9 Cl F N O3
• SMILES: Clc1cc2n(cc(c(=O)c2cc1F)C(=O)O)CC
• Title of publication: 7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
• Authors of publication: Song, Jian; Xue, Fu-Hua; Lou, Ke-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o824 - o825
• a: 7.145 ± 0.003 Å
• b: 8.915 ± 0.004 Å
• c: 9.375 ± 0.004 Å
• α: 71.896 ± 0.006°
• β: 80.025 ± 0.007°
• γ: 85.109 ± 0.007°
• Cell volume: 558.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes