Information card for entry 2229310

Structure parameters

• Common name: 4-[Bis(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)methyl]- 2,6-dimethoxyphenol
• Chemical name: 3-Hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)(2-hydroxy-4,4-dimethyl-6- oxocyclohex-1-en-1-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
• Formula: C25 H32 O7
• Calculated formula: C25 H32 O7
• SMILES: c1c(OC)c(O)c(OC)cc1C(C1C(=O)CC(CC=1O)(C)C)C1=C(O)CC(CC1=O)(C)C
• Title of publication: 3-Hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
• Authors of publication: Yang, Xiao-Hui; Zhou, Yong-Hong; Zhang, Meng; Hu, Li-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o492
• a: 9.162 ± 0.0018 Å
• b: 10.979 ± 0.002 Å
• c: 13.12 ± 0.003 Å
• α: 100.82 ± 0.03°
• β: 109.04 ± 0.03°
• γ: 104.16 ± 0.03°
• Cell volume: 1157 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1016
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes