Information card for entry 4503266

Structure parameters

• Common name: Sparfloxamine trihydrate
• Formula: C19 H28 F2 N4 O6
• Calculated formula: C19 H28 F2 N4 O6
• SMILES: Fc1c(c(F)c2n(C3CC3)cc(c(=O)c2c1N)C(=O)[O-])N1C[C@@H]([NH2+][C@@H](C1)C)C.O.O.O
• Title of publication: Concomitant Hydrate Polymorphism in the Precipitation of Sparfloxacin from Aqueous Solution
• Authors of publication: Llinàs, Antonio; Burley, Jonathan C.; Prior, Timothy J.; Glen, Robert C.; Goodman, Jonathan M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 114
• a: 9.125 ± 0.0013 Å
• b: 10.301 ± 0.0015 Å
• c: 11.889 ± 0.0017 Å
• α: 90°
• β: 109.207 ± 0.002°
• γ: 90°
• Cell volume: 1055.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.6904 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No