Information card for entry 2016289

Structure parameters

• Chemical name: 4-(3-carboxy-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-quinolyl)piperazinium dihydrogen phosphate monohydrate
• Formula: C16 H23 F N3 O8 P
• Calculated formula: C16 H23 F N3 O8 P
• SMILES: P(=O)([O-])(O)O.Fc1cc2c(=O)c(C(=O)O)cn(c2cc1N1CC[NH2+]CC1)CC.O
• Title of publication: Monohydrous dihydrogen phosphate salts of norfloxacin and ciprofloxacin
• Authors of publication: Lou, Benyong; Boström, Dan; Velaga, Sitaram P
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o731 - o733
• a: 7.1918 ± 0.0014 Å
• b: 8.94 ± 0.0018 Å
• c: 15.792 ± 0.003 Å
• α: 103.81 ± 0.03°
• β: 94.01 ± 0.03°
• γ: 106.51 ± 0.03°
• Cell volume: 934.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes