Information card for entry 1512142

Structure parameters

• Formula: C30 H35 N O5
• Calculated formula: C30 H35 N O5
• SMILES: O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=Cc5oncc5C4)CC3)C)CC2)CC1)C)C#C.O(c1c(O)ccc(c1)C=O)C
• Title of publication: Formulation of a danazol cocrystal with controlled supersaturation plays an essential role in improving bioavailability.
• Authors of publication: Childs, Scott L.; Kandi, Praveen; Lingireddy, Sreenivas Reddy
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2013
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3112 - 3127
• a: 6.617 ± 0.0003 Å
• b: 19.6403 ± 0.001 Å
• c: 20.1853 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2623.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No