Information card for entry 2207133

Structure parameters

• Chemical name: (4aS,10aR)-1,2,3,4,4a,10a-Hexahydro-6,7-dimethoxy-1,1,4a-trimethylphenanthrene- 9,10-dione
• Formula: C19 H24 O4
• Calculated formula: C19 H24 O4
• SMILES: O(c1c(OC)cc2c(c1)[C@@]1([C@H](C(=O)C2=O)C(CCC1)(C)C)C)C.O(c1c(OC)cc2c(c1)[C@]1([C@@H](C(=O)C2=O)C(CCC1)(C)C)C)C
• Title of publication: (4a<i>SR</i>,10a<i>RS</i>)-1,2,3,4,4a,10a-Hexahydro-6,7-dimethoxy-1,1,4a-trimethylphenanthrene-9,10-dione
• Authors of publication: Yi Xiong; Cui-Rong Sun; Mao-Lin Hu; Miao-Chang Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3899 - o3900
• a: 7.7629 ± 0.0007 Å
• b: 14.0592 ± 0.0012 Å
• c: 15.099 ± 0.0013 Å
• α: 90°
• β: 93.955 ± 0.002°
• γ: 90°
• Cell volume: 1644 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.317
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes