Information card for entry 2013002

Structure parameters

• Common name: fleroxacin hydrochloride hydrate
• Chemical name: 4-[3-carboxy-6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-4-oxo-7-quinolyl]- 1-methylpiperazinium chloride hydrate
• Formula: C17 H21 Cl F3 N3 O4
• Calculated formula: C17 H21 Cl F3 N3 O4
• SMILES: Fc1c(N2CC[NH+](CC2)C)c(F)c2n(cc(C(=O)O)c(=O)c2c1)CCF.[Cl-].O
• Title of publication: Fleroxacin hydrochloride hydrate
• Authors of publication: Zheng, Xiang-Jun; Zhao, Hui-Chun; Jin, Lin-Pei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o596 - o597
• a: 12.961 ± 0.008 Å
• b: 7.979 ± 0.005 Å
• c: 18.113 ± 0.011 Å
• α: 90°
• β: 104.184 ± 0.01°
• γ: 90°
• Cell volume: 1816.1 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes