Information card for entry 2211402

Structure parameters

• Chemical name: Methyl 3,5-diacetoxy-4-methoxybenzoate
• Formula: C13 H14 O7
• Calculated formula: C13 H14 O7
• SMILES: O(c1c(OC(=O)C)cc(cc1OC(=O)C)C(=O)OC)C
• Title of publication: Methyl 3,5-diacetoxy-4-methoxybenzoate
• Authors of publication: Zhang, Hua-Wei; Xiao, Zhu-Ping; Cao, Ping; Li, Yu-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5799 - o5800
• a: 9.053 ± 0.0018 Å
• b: 25.769 ± 0.005 Å
• c: 11.864 ± 0.002 Å
• α: 90°
• β: 92.57 ± 0.03°
• γ: 90°
• Cell volume: 2764.9 ± 0.9 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: 0.1656
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes