Information card for entry 2223218

Structure parameters

• Common name: 5,7-Dimethoxyphthalide
• Chemical name: 5,7-Dimethoxyisobenzofuran-1(3<i>H</i>)-one
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: COc1cc(OC)cc2c1C(=O)OC2
• Title of publication: 5,7-Dimethoxyisobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Sun, Ming-Xue; Li, Xu; Liu, Wen-Yong; Xiao, Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2146
• a: 8.532 ± 0.003 Å
• b: 25.877 ± 0.01 Å
• c: 8.374 ± 0.003 Å
• α: 90°
• β: 104.322 ± 0.006°
• γ: 90°
• Cell volume: 1791.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes