Information card for entry 2225874

Structure parameters

• Chemical name: 9-(4-Chlorophenyl)-3,6-diphenyl-1,2,3,4,5,6,7,8-octahydro-9<i>H</i>-xanthene- 1,8-dione
• Formula: C31 H25 Cl O3
• Calculated formula: C31 H25 Cl O3
• SMILES: c1(ccccc1)[C@@H]1CC(=O)C2=C(C1)OC1=C(C2c2ccc(cc2)Cl)C(=O)C[C@@H](C1)c1ccccc1
• Title of publication: 9-(4-Chlorophenyl)-3,6-diphenyl-1,2,3,4,5,6,7,8-octahydro-9<i>H</i>-xanthene-1,8-dione
• Authors of publication: Cui, Bin; Jin, Yan; Wang, Fang-Ming; Chen, Li-Zhuang; Han, Guang-Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1217
• a: 9.7591 ± 0.0014 Å
• b: 22.133 ± 0.003 Å
• c: 22.29 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4814.6 ± 1.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1874
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes