Information card for entry 2211096

Structure parameters

• Chemical name: 17-Oxo-13α-androst-5-en-3β-yl acetate
• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@@]2([C@H]3CCC2=O)C)C1)C
• Title of publication: 17-Oxo-13α-androst-5-en-3β-yl acetate
• Authors of publication: Bunkóczi, G.; Cuesta Seijo, J. A.; Szájli, Á.; Schneider, G.; Wölfling, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5078 - o5079
• a: 6.332 ± 0.002 Å
• b: 10.729 ± 0.002 Å
• c: 13.787 ± 0.002 Å
• α: 90°
• β: 100.04 ± 0.03°
• γ: 90°
• Cell volume: 922.3 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0431
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes