Information card for entry 2221575

Structure parameters

• Chemical name: 1,4a,7-trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,9,10,10a- dodecahydrophenanthrene-1-carboxylic acid
• Formula: C20 H30 O2
• Calculated formula: C20 H30 O2
• SMILES: O=C(O)[C@]1([C@@H]2CCC3=C[C@@](C=C)(C)CC[C@@H]3[C@]2(CCC1)C)C
• Title of publication: 1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
• Authors of publication: Chen, Yu-xiang; Zhao, Zhen-dong; Gu, Yan; Wang, Yu-min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1117
• a: 20.818 ± 0.004 Å
• b: 10.99 ± 0.002 Å
• c: 7.765 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1776.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1875
• 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