Information card for entry 2234309

Structure parameters

• Chemical name: 6β-Methyl-3,20-dioxopregn-4-en-17-yl acetate
• Formula: C24 H34 O4
• Calculated formula: C24 H34 O4
• SMILES: O=C1CC[C@]2(C(=C1)[C@@H](C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C)C
• Title of publication: 6β-Methyl-3,20-dioxopregn-4-en-17-yl acetate
• Authors of publication: Chen, Longran; Liu, Xuefen; Yang, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o997
• a: 10.0411 ± 0.0003 Å
• b: 11.3123 ± 0.0003 Å
• c: 18.5549 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2107.61 ± 0.12 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction 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 all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes