Information card for entry 2216663

Structure parameters

• Chemical name: 3β-Acetoxy-5-hydroxy-15β,16β-methylene-5β-androst-6-en-17-one
• Formula: C22 H30 O4
• Calculated formula: C22 H30 O4
• 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)C(=O)C
• Title of publication: 3β-Acetoxy-5-hydroxy-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: o4653 - o4653
• a: 7.16 ± 0.004 Å
• b: 14.541 ± 0.008 Å
• c: 18.733 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1950.4 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes