Information card for entry 2232754

Structure parameters

• Chemical name: (4a<i>S</i>,4b<i>R</i>,7<i>R</i>,10a<i>S</i>)-3,7-Dimethyl- 10a-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-decahydrophenanthrene-1,4-dione
• Formula: C19 H26 O2
• Calculated formula: C19 H26 O2
• SMILES: [C@@H]12[C@@H]3C(=O)C(=CC(=O)[C@@]3(CC=C1C[C@@H](CC2)C)C(C)C)C
• Title of publication: (4a<i>S</i>,4b<i>R</i>,7<i>R</i>,10a<i>S</i>)-3,7-Dimethyl-10a-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-decahydrophenanthrene-1,4-dione
• 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: 12
• Pages of publication: o3192
• a: 10.882 ± 0.001 Å
• b: 6.6015 ± 0.0009 Å
• c: 11.656 ± 0.001 Å
• α: 90°
• β: 102.53 ± 0.02°
• γ: 90°
• Cell volume: 817.39 ± 0.16 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.137
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes