Information card for entry 2227127

Structure parameters

• Chemical name: 10,13-Dimethyl-16-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro- 1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl acetate
• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: C1C=CC[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC(=O)[C@@H]1OC(=O)C)C
• Title of publication: 10,13-Dimethyl-16-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl acetate
• Authors of publication: Shi, Rui; Zhang, Chun-Sheng; Huang, Rong; Wei, Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2092
• a: 7.383 ± 0.005 Å
• b: 13.2 ± 0.009 Å
• c: 9.843 ± 0.007 Å
• α: 90°
• β: 95.687 ± 0.01°
• γ: 90°
• Cell volume: 954.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1881
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes