Information card for entry 2216542

Structure parameters

• Chemical name: Methyl 3,4,5-trimethoxybenzoate
• Formula: C11 H14 O5
• Calculated formula: C11 H14 O5
• SMILES: c1(cc(c(c(c1)OC)OC)OC)C(=O)OC
• Title of publication: Methyl 3,4,5-trimethoxybenzoate
• Authors of publication: Saeed, Aamer; Khera, Rasheed Ahmad; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4582 - o4582
• a: 17.693 ± 0.0015 Å
• b: 4.505 ± 0.0005 Å
• c: 14.6383 ± 0.0012 Å
• α: 90°
• β: 106.545 ± 0.007°
• γ: 90°
• Cell volume: 1118.47 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes