Information card for entry 2207030

Structure parameters

• Chemical name: 2,3,4-trimethoxy-6-methylbenzaldehyde
• Formula: C11 H14 O4
• Calculated formula: C11 H14 O4
• SMILES: O=Cc1c(OC)c(OC)c(OC)cc1C
• Title of publication: 2,3,4-Trimethoxy-6-methylbenzaldehyde
• Authors of publication: Wu-Jun Zhang; Ming Lu; Da-Chang Li; Chun-Bao Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3222 - o3223
• a: 9.239 ± 0.002 Å
• b: 7.3884 ± 0.0015 Å
• c: 15.649 ± 0.003 Å
• α: 90°
• β: 92.329 ± 0.003°
• γ: 90°
• Cell volume: 1067.3 ± 0.4 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: 0.0746
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes