Information card for entry 2239277

Structure parameters

• Chemical name: 9-(2-Chlorophenyl)-4a-hydroxy-3,4,4a,5,6,7,9,9a-octahydro-2<i>H</i>-xanthene-1,8-dione
• Formula: C19 H19 Cl O4
• Calculated formula: C19 H19 Cl O4
• SMILES: O=C1CCCC2=C1[C@@H](c1ccccc1Cl)[C@H]1[C@](O2)(O)CCCC1=O.O=C1CCCC2=C1[C@H](c1ccccc1Cl)[C@@H]1[C@@](O2)(O)CCCC1=O
• Title of publication: 9-(2-Chlorophenyl)-4a-hydroxy-3,4,4a,5,6,7,9,9a-octahydro-2<i>H</i>-xanthene-1,8-dione
• Authors of publication: Liu, Qiu-Ling; Wu, Xin-Yan; Gao, Feng; Bao, Dan; Wang, Fang-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o442 - o443
• a: 15.3099 ± 0.0013 Å
• b: 9.2815 ± 0.0008 Å
• c: 12.3216 ± 0.0011 Å
• α: 90°
• β: 110.716 ± 0.001°
• γ: 90°
• Cell volume: 1637.7 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes