Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242668
Preview
| Coordinates | 2242668.cif |
|---|---|
| Structure factors | 2242668.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Dimethoxybenzaldehyde oxime |
|---|---|
| Formula | C9 H11 N O3 |
| Calculated formula | C9 H11 N O3 |
| SMILES | O/N=C/c1c(OC)cc(OC)cc1 |
| Title of publication | Crystal structures and Hirshfeld surfaces of four methoxybenzaldehyde oxime derivatives, 2-MeO-<i>X</i>C~6~H~3~C=NOH (<i>X</i> = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns |
| Authors of publication | Gomes, Ligia R.; de Souza, Marcus V. N.; Da Costa, Cristiane F.; Wardell, James L.; Low, John Nicolson |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| Pages of publication | 1553 - 1560 |
| a | 4.9441 ± 0.0002 Å |
| b | 8.2188 ± 0.0004 Å |
| c | 12.1308 ± 0.0003 Å |
| α | 108.849 ± 0.003° |
| β | 92.288 ± 0.003° |
| γ | 106.273 ± 0.004° |
| Cell volume | 443.17 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.877 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211388 (current) | 2018-10-11 | cif/ hkl/ Adding structures of 2242666, 2242667, 2242668, 2242669 via cif-deposit CGI script. |
2242668.cif 2242668.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.