Information card for entry 2204214

Structure parameters

• Formula: C23 H32 O3
• Calculated formula: C23 H32 O3
• SMILES: O=C(O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC=C1C(=O)C)C)C
• Title of publication: 20-Oxopregna-5,16-dien-3β-yl acetate
• Authors of publication: Gu-Ping Tang; Xiu-Rong Hu; Jian-Ming Gu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1622 - o1623
• a: 8.8184 ± 0.0004 Å
• b: 12.5785 ± 0.0005 Å
• c: 18.6036 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2063.55 ± 0.13 ų
• Cell temperature: 296 ± 1 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 significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes