Information card for entry 4508143

Structure parameters

• Formula: C28 H30 Cl2 N4 O8
• Calculated formula: C28 H30 Cl2 N4 O8
• SMILES: Clc1cc(Cl)ccc1[C@]1(OC[C@@H](O1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)Cn1c[nH+]cc1.O=C(O)C(=O)[O-].Clc1cc(Cl)ccc1[C@@]1(OC[C@H](O1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)Cn1c[nH+]cc1.O=C(O)C(=O)[O-]
• Title of publication: Ketoconazole Salt and Co-crystals with Enhanced Aqueous Solubility
• Authors of publication: Martin, Flavia A.; Pop, Mihaela M.; Borodi, Gheorghe; Filip, Xenia; Kacso, Irina
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4295
• a: 10.51506 ± 0.00016 Å
• b: 13.333 ± 0.0002 Å
• c: 20.3036 ± 0.0003 Å
• α: 90°
• β: 96.6413 ± 0.0014°
• γ: 90°
• Cell volume: 2827.41 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No