Information card for entry 1543619

Structure parameters

• Common name: Veratraldehyde
• Chemical name: 3,4-Dimethoxybenzaldehyde
• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• SMILES: O(c1c(OC)cc(C=O)cc1)C
• Title of publication: 3,4-Dimethoxybenzaldehyde
• Authors of publication: de Ronde, Erik; Brugman, Sander J.T.; Koning, Niels; Tinnemans, Paul; Vlieg, Elias
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161008
• a: 11.374 ± 0.002 Å
• b: 14.363 ± 0.003 Å
• c: 5.05 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 825 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes