Information card for entry 2011912

Structure parameters

• Formula: C23 H26 Cl2 O4
• Calculated formula: C23 H26 Cl2 O4
• SMILES: [C@H]1(C2=C(O[C@@]3([C@H]1C(=O)CC(C3)(C)C)O)CC(C)(C)CC2=O)c1c(Cl)cccc1Cl.[C@H]1(C2=C(O[C@]3([C@H]1C(=O)CC(C3)(C)C)O)CC(C)(C)CC2=O)c1c(Cl)cccc1Cl.[C@@H]1(C2=C(O[C@]3([C@@H]1C(=O)CC(C3)(C)C)O)CC(C)(C)CC2=O)c1c(Cl)cccc1Cl.[C@@H]1(C2=C(O[C@@]3([C@@H]1C(=O)CC(C3)(C)C)O)CC(C)(C)CC2=O)c1c(Cl)cccc1Cl
• Title of publication: Two diastereomers of 9-(2,6-dichlorophenyl)-4a-hydroxy-3,3,6,6-tetramethyl-1,2,3,4,4a,5,6,7,8,9a-decahydroxanthene-1,8-dione in the same crystal
• Authors of publication: Bolte, Michael; Degen, Alexander; Rühl, Stephan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 444 - 445
• a: 11.936 ± 0.003 Å
• b: 12.969 ± 0.004 Å
• c: 16.204 ± 0.005 Å
• α: 74.5 ± 0.01°
• β: 90.16 ± 0.01°
• γ: 65.5 ± 0.01°
• Cell volume: 2180.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1534
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes