Information card for entry 2216595

Structure parameters

• Chemical name: 3β,5-Dihydroxy-15β,16β-methylene-5β-androst-6-en-17-one
• Formula: C20 H28 O3
• Calculated formula: C20 H28 O3
• SMILES: O[C@H]1CC[C@]2([C@@](O)(C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@H]1[C@@H](C2=O)C1)C)C
• Title of publication: 3β,5-Dihydroxy-15β,16β-methylene-5β-androst-6-en-17-one
• Authors of publication: Wei Zhou; Guang-Xiang Zhong; Wei-Xiao Hu; Chun-Nian Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4707 - o4707
• a: 6.5158 ± 0.0009 Å
• b: 20.592 ± 0.003 Å
• c: 6.5877 ± 0.0009 Å
• α: 90°
• β: 107.837 ± 0.002°
• γ: 90°
• Cell volume: 841.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes