Information card for entry 2232328

Structure parameters

• Chemical name: (4<i>R</i>,4a<i>S</i>,4 b<i>S</i>,7<i>R</i>,10a<i>R</i>)- 4-Hydroxy-4a,7-dimethyl-2-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a- decahydrophenanthren-1-one
• Formula: C19 H28 O2
• Calculated formula: C19 H28 O2
• SMILES: [C@@H]12[C@@]3([C@@H](C=C(C(=O)[C@@H]3CC=C1C[C@@H](CC2)C)C(C)C)O)C
• Title of publication: (4<i>R</i>,4a<i>S</i>,4b<i>S</i>,7<i>R</i>,10a<i>R</i>)-4-Hydroxy-4a,7-dimethyl-2-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-decahydrophenanthren-1-one
• Authors of publication: Caracelli, Ignez; Zukerman-Schpector, Julio; Machado, André T. Lousada; Brocksom, Timothy J.; Ferreira, M. Lúcia; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3136
• a: 7.3029 ± 0.0009 Å
• b: 13.211 ± 0.002 Å
• c: 17.224 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1661.7 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes