Information card for entry 2220957

Structure parameters

• Chemical name: 3,3,6,6,9,9-Hexamethyl-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-xanthene-1,8-dione
• Formula: C19 H26 O3
• Calculated formula: C19 H26 O3
• SMILES: O=C1CC(C)(C)CC2=C1C(C)(C)C1=C(O2)CC(CC1=O)(C)C
• Title of publication: 3,3,6,6,9,9-Hexamethyl-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-xanthene-1,8-dione
• Authors of publication: Xie, Xiaofen; Zhang, Yuying; Liang, Jiefeng; Zhu, Yulin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o219
• a: 12.1688 ± 0.0019 Å
• b: 11.7055 ± 0.0018 Å
• c: 24.365 ± 0.004 Å
• α: 90°
• β: 103.595 ± 0.002°
• γ: 90°
• Cell volume: 3373.4 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.1147
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes