Information card for entry 2213102

Structure parameters

• Chemical name: 3β-Hydroxy-14β-androsta-5,15-dien-17-one
• Formula: C19 H26 O2
• Calculated formula: C19 H26 O2
• SMILES: O=C1[C@@]2([C@@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)CC2)C=C1)C
• Title of publication: 3β-Hydroxy-14β-androsta-5,15-dien-17-one
• Authors of publication: Zheng, Chun-Fang; Yao, Shang-Qing; Wan, Wen; Hao, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2651 - o2651
• a: 5.9984 ± 0.0008 Å
• b: 11.4923 ± 0.0014 Å
• c: 11.535 ± 0.0014 Å
• α: 90°
• β: 98.413 ± 0.001°
• γ: 90°
• Cell volume: 786.61 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes