Information card for entry 2242779

Structure parameters

• Chemical name: 3,5-Dimethoxybenzaldehyde
• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• SMILES: O(c1cc(OC)cc(c1)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: 11.7602 ± 0.0005 Å
• b: 13.8957 ± 0.0006 Å
• c: 11.4352 ± 0.0005 Å
• α: 90°
• β: 118.642 ± 0.002°
• γ: 90°
• Cell volume: 1640.03 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes