Information card for entry 2217516

Structure parameters

• Chemical name: 1-Ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-1,4-dihydroquinoline- 3-carboxylate hexahydrate
• Formula: C17 H32 F N3 O9
• Calculated formula: C17 H32 F N3 O9
• SMILES: Fc1cc2c(=O)c(C(=O)[O-])cn(c2cc1N1CC[NH+](CC1)C)CC.O.O.O.O.O.O
• Title of publication: 1-Ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate hexahydrate
• Authors of publication: Zhe An; Qing-Cheng Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o441 - o441
• a: 8.0925 ± 0.0015 Å
• b: 24.075 ± 0.005 Å
• c: 10.8006 ± 0.0019 Å
• α: 90°
• β: 92.064 ± 0.003°
• γ: 90°
• Cell volume: 2102.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0952
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes