Information card for entry 4503267

Structure parameters

• Formula: C19 H28 F2 N4 O6
• Calculated formula: C19 H28 F2 N4 O6
• SMILES: Fc1c(N2C[C@H]([NH2+][C@H](C2)C)C)c(F)c2n(cc(c(=O)c2c1N)C(=O)[O-])C1CC1.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: 9.1533 ± 0.0003 Å
• b: 10.3248 ± 0.0004 Å
• c: 11.9341 ± 0.0004 Å
• α: 90°
• β: 109.221 ± 0.002°
• γ: 90°
• Cell volume: 1064.97 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No