Information card for entry 2232787

Structure parameters

• Chemical name: Bis[(2<i>R</i>,6<i>S</i>)-4-(5-amino-3-carboxy-1-cyclopropyl-6,8-difluoro- 4-oxo-1,4-dihydroquinolin-7-yl)-2,6-dimethylpiperazin-1-ium] sulfate pentahydrate
• Formula: C38 H56 F4 N8 O15 S
• Calculated formula: C38 H56 F4 N8 O15 S
• SMILES: S(=O)(=O)([O-])[O-].Fc1c2n(cc(C(=O)O)c(=O)c2c(N)c(F)c1N1C[C@@H]([NH2+][C@@H](C1)C)C)C1CC1.Fc1c(N2C[C@H]([NH2+][C@H](C2)C)C)c(F)c2n(cc(C(=O)O)c(=O)c2c1N)C1CC1.O.O.O.O.O
• Title of publication: Bis[(2<i>R</i>,6<i>S</i>)-4-(5-amino-3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxo-1,4-dihydroquinolin-7-yl)-2,6-dimethylpiperazin-1-ium] sulfate pentahydrate
• Authors of publication: Li, Tao; Yang, Lin; Wang, Yuan Cheng; Lian, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3366 - o3367
• a: 7.1961 ± 0.0003 Å
• b: 9.6892 ± 0.0004 Å
• c: 15.6136 ± 0.0005 Å
• α: 84.76 ± 0.006°
• β: 83.045 ± 0.005°
• γ: 88.619 ± 0.005°
• Cell volume: 1076.03 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes