Information card for entry 2213197

Structure parameters

• Chemical name: 3,4,5-Trimethoxy-1-methylbenzene
• Formula: C10 H14 O3
• Calculated formula: C10 H14 O3
• SMILES: O(c1cc(C)cc(OC)c1OC)C
• Title of publication: 3,4,5-Trimethoxy-1-methylbenzene
• Authors of publication: Li, Jian; Liang, Zu-Pei; Wan, Ai-Yu; Zeng, Wu-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2765 - o2765
• a: 13.902 ± 0.011 Å
• b: 8.123 ± 0.007 Å
• c: 18.021 ± 0.014 Å
• α: 90°
• β: 98.883 ± 0.014°
• γ: 90°
• Cell volume: 2011 ± 3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes