Information card for entry 2200680

Structure parameters

• Chemical name: 2,4,6-trimethoxybenzoic acid
• Formula: C10 H12 O5
• Calculated formula: C10 H12 O5
• SMILES: c1(c(cc(cc1OC)OC)OC)C(=O)O
• Title of publication: 2,4,6-Trimethoxybenzoic acid
• Authors of publication: Jean-Claude, Wallet; Elies, Molins; Carlos, Miravitlles
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1073 - o1074
• a: 10.602 ± 0.003 Å
• b: 7.288 ± 0.001 Å
• c: 13.224 ± 0.008 Å
• α: 90°
• β: 93.8 ± 0.02°
• γ: 90°
• Cell volume: 1019.5 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No