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Information card for entry 2242778
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| Coordinates | 2242778.cif |
|---|---|
| Structure factors | 2242778.hkl |
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212546 (current) | 2018-12-12 | cif/ hkl/ Adding structures of 2242776, 2242777, 2242778, 2242779 via cif-deposit CGI script. |
2242778.cif 2242778.hkl |
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Users of the data should acknowledge the original authors of the
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