Information card for entry 4508146

Structure parameters

• Formula: C32 H38 Cl2 N4 O8
• Calculated formula: C32 H38 Cl2 N4 O8
• SMILES: Clc1c(ccc(Cl)c1)[C@@]1(OC[C@H](O1)COc1ccc(N2CCN(C(=O)C)CC2)cc1)Cn1ccnc1.OC(=O)CCCCC(=O)O.Clc1c(ccc(Cl)c1)[C@]1(OC[C@@H](O1)COc1ccc(N2CCN(C(=O)C)CC2)cc1)Cn1ccnc1.OC(=O)CCCCC(=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: 5.8721 ± 0.0003 Å
• b: 8.3797 ± 0.0004 Å
• c: 34.4919 ± 0.0014 Å
• α: 92.623 ± 0.004°
• β: 93.859 ± 0.004°
• γ: 103.791 ± 0.004°
• Cell volume: 1641.21 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.318
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No