Information card for entry 2231393

Structure parameters

• Chemical name: 9-(4-Chlorophenyl)-4a-hydroxy-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene- 1,8(2<i>H</i>,7<i>H</i>)-dione
• Formula: C19 H19 Cl O4
• Calculated formula: C19 H19 Cl O4
• SMILES: Clc1ccc([C@@H]2C3=C(O[C@]4([C@H]2C(=O)CCC4)O)CCCC3=O)cc1.Clc1ccc([C@H]2C3=C(O[C@@]4([C@@H]2C(=O)CCC4)O)CCCC3=O)cc1
• Title of publication: 9-(4-Chlorophenyl)-4a-hydroxy-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
• Authors of publication: Yang, Yan; Lu, Weicheng; Lian, Chaomei; Zhu, Yulin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2386
• a: 25.076 ± 0.003 Å
• b: 12.7715 ± 0.0013 Å
• c: 11.3825 ± 0.0011 Å
• α: 90°
• β: 110.307 ± 0.001°
• γ: 90°
• Cell volume: 3418.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes