Information card for entry 2235777

Structure parameters

• Chemical name: Ethyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• Formula: C15 H12 Cl F N2 O5
• Calculated formula: C15 H12 Cl F N2 O5
• SMILES: Clc1c(N(=O)=O)c2n(cc(c(=O)c2cc1F)C(=O)OCC)C1CC1
• Title of publication: Ethyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• Authors of publication: Al-Qawasmeh, Raed A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2533
• a: 8.2339 ± 0.0016 Å
• b: 9.1523 ± 0.0018 Å
• c: 10.736 ± 0.002 Å
• α: 85.6 ± 0.03°
• β: 81.2 ± 0.03°
• γ: 74.13 ± 0.03°
• Cell volume: 768.5 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.099
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes