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Information card for entry 1543619
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| Coordinates | 1543619.cif |
|---|---|
| Structure factors | 1543619.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543619.cif 1543619.hkl |
| 184292 | 2016-07-08 | cif/ hkl/ Adding structures of 1543619 via cif-deposit CGI script. |
1543619.cif 1543619.hkl |
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Users of the data should acknowledge the original authors of the
structural data.