Information card for entry 2202345

Structure parameters

• Common name: 5-Methoxycarbonylmellein
• Chemical name: Methyl 8-hydroxy-(S)-3-methyl-1-oxo-isochromane-5-carboxylate
• Formula: C12 H12 O5
• Calculated formula: C12 H12 O5
• SMILES: O(C)C(=O)c1ccc(O)c2c1C[C@@H](OC2=O)C
• Title of publication: Methyl 8-hydroxy-(<i>S</i>)-3-methyl-1-oxoisochromane-5-carboxylate (5-methoxycarbonylmellein)
• Authors of publication: Wang, Jian-Feng; Zhang, Yong-Jie; Huang, Yao-Jian; Su, Wen-Jin; Lu, Yang; 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: o1233 - o1234
• a: 10.9633 ± 0.0007 Å
• b: 7.189 ± 0.0005 Å
• c: 14.425 ± 0.001 Å
• α: 90°
• β: 99.088 ± 0.001°
• γ: 90°
• Cell volume: 1122.64 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes