Information card for entry 2216065

Structure parameters

• Chemical name: 1-Ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline- 3-carboxylic acid
• Formula: C17 H18 F N3 O4
• Calculated formula: C17 H18 F N3 O4
• SMILES: Fc1cc2c(n(cc(c2=O)C(=O)O)CC)cc1N1CCN(CC1)C=O
• Title of publication: 1-Ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• Authors of publication: Lou, Benyong; Boström, Dan; Velaga, Sitaram P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4281 - o4281
• a: 8.6689 ± 0.0017 Å
• b: 9.6727 ± 0.0019 Å
• c: 10.142 ± 0.002 Å
• α: 73.41 ± 0.03°
• β: 81.41 ± 0.03°
• γ: 86.48 ± 0.03°
• Cell volume: 805.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes