Information card for entry 2211936

Structure parameters

• Chemical name: 3-acetyl-3-benzyl-5-hydroxy-6,7-dimethoxy-4-methylbenzofuran-2(3H)-one
• Formula: C20 H20 O6
• Calculated formula: C20 H20 O6
• SMILES: Oc1c(OC)c(OC)c2OC(=O)C(c2c1C)(C(=O)C)Cc1ccccc1
• Title of publication: 3-Acetyl-3-benzyl-5-hydroxy-6,7-dimethoxy-4-methylbenzofuran-2(3<i>H</i>)-one
• Authors of publication: Li, Changjin; Li, Hui; Hu, Zhiqiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o120 - o121
• a: 9.586 ± 0.006 Å
• b: 17.189 ± 0.011 Å
• c: 10.948 ± 0.007 Å
• α: 90°
• β: 95.133 ± 0.013°
• γ: 90°
• Cell volume: 1797 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes