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Information card for entry 2242776
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| Coordinates | 2242776.cif |
|---|---|
| Structure factors | 2242776.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3-Dimethoxybenzaldehyde |
|---|---|
| Formula | C9 H10 O3 |
| Calculated formula | C9 H10 O3 |
| SMILES | O(c1c(cccc1OC)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 | 7.6152 ± 0.0003 Å |
| b | 15.5513 ± 0.0006 Å |
| c | 7.5891 ± 0.0003 Å |
| α | 90° |
| β | 115.883 ± 0.0018° |
| γ | 90° |
| Cell volume | 808.59 ± 0.06 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2242776.cif 2242776.hkl |
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Users of the data should acknowledge the original authors of the
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