Information card for entry 2231377

Structure parameters

• Common name: clostebol acetate
• Chemical name: (8<i>R</i>,9<i>S</i>,10<i>R</i>,13<i>S</i>,14<i>S</i>,17<i>S</i>)-4-chloro- 3-oxoandrost-4-en-17β-yl acetate
• Formula: C21 H29 Cl O3
• Calculated formula: C21 H29 Cl O3
• SMILES: ClC1=C2CC[C@@H]3[C@@H]([C@]2(CCC1=O)C)CC[C@]1([C@H]3CC[C@@H]1OC(=O)C)C
• Title of publication: Clostebol acetate
• Authors of publication: Maccaroni, Elisabetta; Mele, Andrea; Del Rosso, Renato; Malpezzi, Luciana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1952 - o1953
• a: 7.74 ± 0.001 Å
• b: 12.631 ± 0.002 Å
• c: 19.275 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1884.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes