Information card for entry 4510819

Structure parameters

• Formula: C21.5 H27 Cl F N3 O4.5
• Calculated formula: C21.5 H27 Cl F N3 O4.5
• SMILES: [Cl-].Fc1cc2c(=O)c(cn(c2c(OC)c1N1C[C@H]2[NH2+]CCC[C@H]2C1)C1CC1)C(=O)O.OC
• 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: 6.6136 ± 0.0018 Å
• b: 10.492 ± 0.003 Å
• c: 15.293 ± 0.004 Å
• α: 91.298 ± 0.004°
• β: 91.219 ± 0.005°
• γ: 101.16 ± 0.004°
• Cell volume: 1040.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No