Information card for entry 2234266

Structure parameters

• Chemical name: 9-(4-Hydroxy-3,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9- hexahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
• Formula: C25 H30 O6
• Calculated formula: C25 H30 O6
• SMILES: C12=C(C(=O)CC(C1)(C)C)C(C1=C(CC(CC1=O)(C)C)O2)c1cc(c(c(c1)OC)O)OC
• Title of publication: 9-(4-Hydroxy-3,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
• Authors of publication: Sughanya, V.; Sureshbabu, N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1060
• a: 9.4268 ± 0.0009 Å
• b: 10.2468 ± 0.001 Å
• c: 12.6122 ± 0.0011 Å
• α: 84.973 ± 0.006°
• β: 70.377 ± 0.005°
• γ: 75.676 ± 0.006°
• Cell volume: 1111.83 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes