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Information card for entry 2242394
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| Coordinates | 2242394.cif |
|---|---|
| Structure factors | 2242394.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-Methyl-5-nitro-1<i>H</i>-imidazole-2-carbaldehyde <i>O</i>-benzyloxime |
|---|---|
| Formula | C12 H12 N4 O3 |
| Calculated formula | C12 H12 N4 O3 |
| SMILES | c1(cnc(/C=N/OCc2ccccc2)n1C)N(=O)=O |
| Title of publication | Different molecular conformations in the crystal structures of three 5-nitroimidazolyl derivatives |
| Authors of publication | Osorio, Luis F. B.; Carvalho, Samir A.; da Silva, Edson F.; Fraga, Carlos A. M.; Wardell, Solange M. S. V.; Milne, Bruce F.; Wardell, James L.; Harrison, William T. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 380 - 384 |
| a | 7.6399 ± 0.0005 Å |
| b | 10.5071 ± 0.0007 Å |
| c | 14.9243 ± 0.0011 Å |
| α | 90° |
| β | 97.942 ± 0.003° |
| γ | 90° |
| Cell volume | 1186.53 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206646 (current) | 2018-02-24 | cif/ hkl/ Adding structures of 2242394, 2242395, 2242396 via cif-deposit CGI script. |
2242394.cif 2242394.hkl |
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Users of the data should acknowledge the original authors of the
structural data.