Information card for entry 2231993

Structure parameters

• Chemical name: 11α,15α-Dihydroxyandrost-4-ene-3,17-dione
• Formula: C19 H26 O4
• Calculated formula: C19 H26 O4
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1[C@@H](O)CC2=O)C)C
• Title of publication: 11α,15α-Dihydroxyandrost-4-ene-3,17-dione
• Authors of publication: Shen, Yan-Bing; Wang, Min; Liang, Qi-Kun; Luo, Jian-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2752
• a: 7.8716 ± 0.0008 Å
• b: 12.2725 ± 0.0012 Å
• c: 17.21 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1662.6 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes