Information card for entry 2200047

Structure parameters

• Chemical name: 1-[4-(3,5-Dimethoxy-2-methylphenoxy)-2,6-dihydroxy-3-methylphenyl]ethanone
• Formula: C18 H20 O6
• Calculated formula: C18 H20 O6
• SMILES: O(c1cc(O)c(c(O)c1C)C(=O)C)c1c(c(OC)cc(OC)c1)C
• Title of publication: 1-[4-(3,5-Dimethoxy-2-methylphenoxy)-2,6-dihydroxy-3-methylphenyl]ethanone
• Authors of publication: Karalai, Chatchanok; Saewon, Nisakorn; Chantrapromma, Kan; Chantrapromma, Suchada; Fun, Hoong-Kun; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o18 - o19
• a: 7.4228 ± 0.0002 Å
• b: 10.146 ± 0.0001 Å
• c: 11.3559 ± 0.0003 Å
• α: 102.474 ± 0.001°
• β: 90.989 ± 0.002°
• γ: 98.544 ± 0.002°
• Cell volume: 824.7 ± 0.03 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: 0.115
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No