Information card for entry 2200967

Structure parameters

• Formula: C32 H36 O2
• Calculated formula: C32 H35.886 O2.114
• SMILES: O=C1C=C(CC(C1)(C)C)[C@H]1[C@H](CC2=C([C@@H]1c1ccccc1)C(=O)CC(C2)(C)C)c1ccccc1.O=C1C=C(CC(C1)(C)C)[C@@H]1[C@@H](CC2=C([C@H]1c1ccccc1)C(=O)CC(C2)(C)C)c1ccccc1
• Title of publication: 6,7-<i>cis</i>-7,8-<i>trans</i>-3,3-Dimethyl-7-(5,5-dimethyl-3-oxo-1-cyclohexenyl)-6,8-diphenyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-one
• Authors of publication: Robert B. Bates; S. V. Bhatwadekar; Zackary D. Crane; Christopher W. Dicus; S. K. Paknikar; Hugh D. Selby; Bilal A. Sufi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o18 - o19
• a: 12.2381 ± 0.0009 Å
• b: 21.8866 ± 0.0015 Å
• c: 10.3089 ± 0.0007 Å
• α: 90°
• β: 113.69 ± 0.001°
• γ: 90°
• Cell volume: 2528.6 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes