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Information card for entry 2242395
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| Coordinates | 2242395.cif |
|---|---|
| Structure factors | 2242395.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-Methyl-5-nitro-1<i>H</i>-imidazole-2-carbaldehyde <i>O</i>-(4-fluorobenzyl) oxime |
|---|---|
| Formula | C12 H11 F N4 O3 |
| Calculated formula | C12 H11 F N4 O3 |
| SMILES | c1(cnc(/C=N/OCc2ccc(cc2)F)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 | 7.5484 ± 0.0002 Å |
| b | 12.6442 ± 0.0004 Å |
| c | 13.415 ± 0.0009 Å |
| α | 90° |
| β | 102.988 ± 0.007° |
| γ | 90° |
| Cell volume | 1247.62 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| 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. |
2242395.cif 2242395.hkl |
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Users of the data should acknowledge the original authors of the
structural data.