Information card for entry 4510818

Structure parameters

• Formula: C24 H25 Cl F N3 O6
• Calculated formula: C24 H25 Cl F N3 O6
• SMILES: [Cl-].Fc1cc2c(n(cc(c2=O)C(=O)O)C2CC2)cc1N1CC[NH2+]CC1.O=C(O)c1ccc(O)cc1
• Title of publication: A Twist in Cocrystals of Salts: Changes in Packing and Chloride Coordination Lead to Opposite Trends in the Biopharmaceutical Performance of Fluoroquinolone Hydrochloride Cocrystals
• Authors of publication: Martínez-Alejo, Juan M.; Domínguez-Chávez, Jorge G.; Rivera-Islas, Jesús; Herrera-Ruiz, Dea; Höpfl, Herbert; Morales-Rojas, Hugo; Senosiain, Juan P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 3078
• a: 42.39 ± 0.008 Å
• b: 7.4819 ± 0.0014 Å
• c: 15.408 ± 0.003 Å
• α: 90°
• β: 104.032 ± 0.003°
• γ: 90°
• Cell volume: 4740.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1391
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No