Information card for entry 2230655

Structure parameters

• Chemical name: 9-(3,4-Dimethoxyphenyl)-3,3,6,6-tetramethyl-4,5,6,9-tetrahydro- 3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
• Formula: C25 H30 O5
• Calculated formula: C25 H30 O5
• SMILES: COc1ccc(cc1OC)C1C2=C(OC3=C1C(=O)CC(C3)(C)C)CC(CC2=O)(C)C
• Title of publication: 9-(3,4-Dimethoxyphenyl)-3,3,6,6-tetramethyl-4,5,6,9-tetrahydro-3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
• Authors of publication: Mehdi, Sayed Hasan; Sulaiman, Othman; Ghalib, Raza Murad; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1719 - o1720
• a: 9.4895 ± 0.0007 Å
• b: 10.2283 ± 0.0007 Å
• c: 23.3218 ± 0.0016 Å
• α: 85.872 ± 0.004°
• β: 86.537 ± 0.004°
• γ: 74.425 ± 0.003°
• Cell volume: 2172.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0743
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes