Information card for entry 2201857

Structure parameters

• Common name: homovaretic acid
• Chemical name: 3,4-dimethoxyphenyl acetic acid
• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• SMILES: O(c1c(OC)cc(cc1)CC(=O)O)C
• Title of publication: 3,4-Dimethoxyphenylacetic acid
• Authors of publication: Chopra, Deepak; Choudhury, A. R; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o433 - o434
• a: 14.258 ± 0.004 Å
• b: 7.185 ± 0.002 Å
• c: 9.773 ± 0.003 Å
• α: 90°
• β: 94.157 ± 0.005°
• γ: 90°
• Cell volume: 998.5 ± 0.5 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: 0.0497
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes