Information card for entry 2200178

Structure parameters

• Formula: C24 H30 O5
• Calculated formula: C24 H30 O5
• SMILES: [C@@H]1(C2=C(O[C@]3([C@@H]1C(=O)CC(C3)(C)C)O)CC(C)(C)CC2=O)c1c(OC)cccc1.[C@H]1(C2=C(O[C@@]3([C@H]1C(=O)CC(C3)(C)C)O)CC(C)(C)CC2=O)c1c(OC)cccc1
• Title of publication: Redetermination of 3,3,6,6-tetramethyl-4a-hydroxy-9-(<i>ortho</i>-methoxyphenyl)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1<i>H</i>-xanthene-1,8-dione at 173K
• Authors of publication: Bolte, Michael; Degen, Alexander; Rühl, Stephan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o172 - o173
• a: 33.845 ± 0.004 Å
• b: 7.214 ± 0.001 Å
• c: 22.605 ± 0.003 Å
• α: 90°
• β: 128.82 ± 0.01°
• γ: 90°
• Cell volume: 4300.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No