Information card for entry 2221901

Structure parameters

• Chemical name: 1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,8,10,10a- dodecahydrophenanthrene-1-carboxylic acid
• Formula: C20 H30 O2
• Calculated formula: C20 H30 O2
• SMILES: C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
• Title of publication: 1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid
• Authors of publication: Zhao, Zhen-Dong; Chen, Yu-Xiang; Wang, Yu-Min; Bi, Liang-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1429
• a: 11.624 ± 0.002 Å
• b: 11.803 ± 0.002 Å
• c: 25.698 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3525.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1496
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes