Information card for entry 2011642

Structure parameters

• Chemical name: 5α-9(11)-androsten-3β-ol-17-one acetate
• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[C@]2([C@H]1CCC2=O)C)C
• Title of publication: 20-Hydroxyimino-5α-pregna-9(11),16-dien-3β-yl acetate and 17-oxo-5α-androst-9(11)-en-3β-yl acetate
• Authors of publication: Novoa de Armas, Héctor; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Ruíz Garcia, José A.; Reyes Moreno, Mayra; Alvarez Ginarte, Yoanna M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e582 - e583
• a: 10.112 ± 0.001 Å
• b: 7.7821 ± 0.0006 Å
• c: 12.0922 ± 0.0009 Å
• α: 90°
• β: 91.73 ± 0.01°
• γ: 90°
• Cell volume: 951.13 ± 0.14 ų
• Cell temperature: 293 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: 0.078
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes