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Information card for entry 2244144
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| Coordinates | 2244144.cif |
|---|---|
| Structure factors | 2244144.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-hydroxyimino-<i>N</i>-[1-(pyrazin-2-yl)ethylidene]propanohydrazide |
|---|---|
| Formula | C9 H11 N5 O2 |
| Calculated formula | C9 H11 N5 O2 |
| SMILES | O=C(N/N=C(/c1nccnc1)C)/C(=N/O)C |
| Title of publication | Crystal structure, Hirshfeld surface analysis and geometry optimization of 2-hydroxyimino-<i>N</i>-[1-(pyrazin-2-yl)ethylidene]propanohydrazide |
| Authors of publication | Plutenko, Maksym O.; Shishkina, Svitlana V.; Shishkin, Oleg V.; Potaskalov, Vadim A.; Kalibabchuk, Valentina A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 9 |
| a | 24.367 ± 0.002 Å |
| b | 4.3979 ± 0.0005 Å |
| c | 10.1424 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1086.9 ± 0.18 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277237 (current) | 2022-08-13 | cif/ hkl/ Adding structures of 2244144 via cif-deposit CGI script. |
2244144.cif 2244144.hkl |
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Users of the data should acknowledge the original authors of the
structural data.