Information card for entry 2016006

Structure parameters

• Chemical name: 3,17-Dioxoandrost-4-en-4-yl acetate
• Formula: C21 H28 O4
• Calculated formula: C21 H28 O4
• SMILES: O=C1CC[C@]2(C(=C1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• Title of publication: 3,17-Dioxoandrost-4-en-4-yl acetate
• Authors of publication: Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Fernandes Roleira, F. M.; Tavares da Silva, E. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o330 - o331
• a: 11.5681 ± 0.0003 Å
• b: 12.0702 ± 0.0003 Å
• c: 13.512 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1886.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes