Information card for entry 2232450

Structure parameters

• Chemical name: Ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• Formula: C15 H12 Cl F2 N O3
• Calculated formula: C15 H12 Cl F2 N O3
• SMILES: Clc1c(F)c(cc2c1n(cc(c2=O)C(=O)OCC)C1CC1)F
• Title of publication: Ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• Authors of publication: Sun, Hong-shun; Jiang, Long; Li, Yu-Long; Lu, Xin-hua; Xu, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2974
• a: 11.336 ± 0.002 Å
• b: 7.744 ± 0.0015 Å
• c: 16.157 ± 0.003 Å
• α: 90°
• β: 95.4 ± 0.03°
• γ: 90°
• Cell volume: 1412.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes