Information card for entry 2236675

Structure parameters

• Chemical name: 3,4,5-Trimethoxyphenol
• Formula: C9 H12 O4
• Calculated formula: C9 H12 O4
• SMILES: O(c1c(cc(O)cc1OC)OC)C
• Title of publication: 3,4,5-Trimethoxyphenol
• Authors of publication: Jia, Xiao-Chuan; Li, Jing; Yu, Zhi-Rui; Zhang, Hui; Zhou, Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3160
• a: 15.355 ± 0.003 Å
• b: 11.139 ± 0.002 Å
• c: 11.546 ± 0.002 Å
• α: 90°
• β: 111.38 ± 0.03°
• γ: 90°
• Cell volume: 1838.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1229
• 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