Information card for entry 2220903

Structure parameters

• Common name: Methyl gallate
• Chemical name: methyl 3,4,5-trihydroxybenzoate
• Formula: C8 H8 O5
• Calculated formula: C8 H8 O5
• SMILES: COC(=O)c1cc(O)c(c(c1)O)O
• Title of publication: Methyl gallate
• Authors of publication: Bebout, Deborah; Pagola, Silvina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o317 - o318
• a: 7.6963 ± 0.0002 Å
• b: 9.9111 ± 0.0002 Å
• c: 10.5625 ± 0.0002 Å
• α: 90°
• β: 95.993 ± 0.001°
• γ: 90°
• Cell volume: 801.29 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Cell measurement pressure: 101 kPa
• 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 significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.689
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes