Information card for entry 2224078

Structure parameters

• Chemical name: 7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a- dodecahydrophenanthrene-1-carboxylic acid
• Formula: C20 H32 O2
• Calculated formula: C20 H32 O2
• SMILES: CC([C@@H]1CCC2=C(C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C
• Title of publication: 7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
• Authors of publication: Rao, Xiao-Ping; Song, Zhan-Qian; Shang, Shi-Bin; Wu, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2804
• a: 11.543 ± 0.002 Å
• b: 13.58 ± 0.003 Å
• c: 13.345 ± 0.003 Å
• α: 90°
• β: 114.93 ± 0.03°
• γ: 90°
• Cell volume: 1897 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.103
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes