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Information card for entry 2242667
Preview
| Coordinates | 2242667.cif |
|---|---|
| Structure factors | 2242667.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3-Dimethoxy-benzaldehyde oxime |
|---|---|
| Formula | C9 H11 N O3 |
| Calculated formula | C9 H11 N O3 |
| SMILES | O/N=C/c1c(OC)c(OC)ccc1 |
| 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 | 4.6775 ± 0.0002 Å |
| b | 13.0996 ± 0.0005 Å |
| c | 14.1984 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 869.98 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1453 |
| Weighted residual factors for all reflections included in the refinement | 0.1512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
2242667.cif 2242667.hkl |
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Users of the data should acknowledge the original authors of the
structural data.