Information card for entry 2204074

Structure parameters

• Chemical name: 3,3,7-trimethyl-9-(5,5-dimethyl-3-hydroxy-2-cyclohexene- 1-one-2-yl)-1-oxo-1,2,3,4,9,10-hexahydroxanthene
• Formula: C24 H28 O4
• Calculated formula: C24 H28 O4
• SMILES: O1c2c(C(C3=C1CC(CC3=O)(C)C)C1=C(O)CC(CC1=O)(C)C)cc(cc2)C
• Title of publication: 9-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,7-trimethyl-1,2,3,4-hexahydro-9<i>H</i>-xanthen-1-one
• Authors of publication: Yu-Ling Li; Xiang-Shan Wang; Da-Qing Shi; Shu-Jiang Tu; Yong Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1439 - o1441
• a: 15.559 ± 0.003 Å
• b: 11.1768 ± 0.0019 Å
• c: 23.057 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4009.6 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.258
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes