Information card for entry 2202346

Structure parameters

• Chemical name: 7-Methoxy-4,6-dimethyl-3H-isobenzofuran-1-one
• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: O1C(=O)c2c(C1)c(cc(c2OC)C)C
• Title of publication: 7-Methoxy-4,6-dimethyl-3<i>H</i>-isobenzofuran-1-one
• Authors of publication: Wang, Jian-Feng; Lin, Xin; Huang, Yao-Jian; Su, Wen-Jin; Zhao, Yu-Fen; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1235 - o1236
• a: 7.5508 ± 0.0007 Å
• b: 12.616 ± 0.001 Å
• c: 10.1223 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 964.26 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes