Information card for entry 4508144

Structure parameters

• Formula: C30 H32 Cl2 N4 O8
• Calculated formula: C30 H32 Cl2 N4 O8
• SMILES: Clc1cc(Cl)ccc1[C@@]1(OC[C@H](O1)COc1ccc(N2CCN(C(=O)C)CC2)cc1)Cn1ccnc1.O=C(O)/C=C/C(=O)O.Clc1cc(Cl)ccc1[C@]1(OC[C@@H](O1)COc1ccc(N2CCN(C(=O)C)CC2)cc1)Cn1ccnc1.O=C(O)/C=C/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: 10.5094 ± 0.0006 Å
• b: 11.7425 ± 0.0006 Å
• c: 13.4568 ± 0.0005 Å
• α: 96.238 ± 0.004°
• β: 98.973 ± 0.004°
• γ: 105.33 ± 0.005°
• Cell volume: 1562.26 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2215
• Weighted residual factors for all reflections included in the refinement: 0.2332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.699
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No