Information card for entry 2233784

Structure parameters

• Chemical name: 4-(1-Cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium 2,4,5-tricarboxybenzene-1-carboxylate monohydrate
• Formula: C26 H26 F N3 O10
• Calculated formula: C26 H26 F N3 O10
• SMILES: c1(cc(c(cc1C(=O)O)C(=O)[O-])C(=O)O)C(=O)O.[NH2+]1CCN(c2cc3n(ccc(=O)c3cc2F)C2CC2)CC1.O
• Title of publication: 4-(1-Cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium 2,4,5-tricarboxybenzene-1-carboxylate monohydrate
• Authors of publication: Yan, Shi-Wei; Liang, Yan-Chen; Liao, Qin; Xin, Guang-Hua; Ye, Zhong-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o919
• a: 9.5537 ± 0.0019 Å
• b: 11.3 ± 0.002 Å
• c: 11.686 ± 0.002 Å
• α: 77.03 ± 0.03°
• β: 87.01 ± 0.03°
• γ: 88.65 ± 0.03°
• Cell volume: 1227.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes