Information card for entry 2242778

Structure parameters

• Chemical name: 2,5-Dimethoxybenzaldehyde
• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• SMILES: O(c1c(cc(OC)cc1)C=O)C
• Title of publication: The crystal structures of four dimethoxybenzaldehyde isomers
• Authors of publication: Brugman, Sander J. T.; Engwerda, Anthonius H. J.; Kalkman, Emma; de Ronde, Erik; Tinnemans, Paul; Vlieg, Elias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 38 - 42
• a: 3.878 ± 0.0003 Å
• b: 11.5513 ± 0.0007 Å
• c: 17.8153 ± 0.0012 Å
• α: 90°
• β: 91.808 ± 0.002°
• γ: 90°
• Cell volume: 797.66 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes