Information card for entry 2016290

Structure parameters

• Chemical name: 4-(3-carboxy-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-quinolyl)piperazinium dihydrogen phosphate monohydrate
• Formula: C17 H23 F N3 O8 P
• Calculated formula: C17 H23 F N3 O8 P
• SMILES: P(=O)([O-])(O)O.Fc1cc2c(=O)c(C(=O)O)cn(c2cc1N1CC[NH2+]CC1)C1CC1.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: 7.2582 ± 0.0015 Å
• b: 8.9979 ± 0.0018 Å
• c: 15.712 ± 0.003 Å
• α: 100.93 ± 0.03°
• β: 96 ± 0.03°
• γ: 105.74 ± 0.03°
• Cell volume: 956.4 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.2285
• Weighted residual factors for all reflections included in the refinement: 0.2417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes