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Information card for entry 2242892
Preview
| Coordinates | 2242892.cif |
|---|---|
| Structure factors | 2242892.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-(2-Hydroxy-3-methylbenzylidene)-<i>N</i>-methylhydrazine-1-carbothioamide |
|---|---|
| Formula | C10 H13 N3 O S |
| Calculated formula | C10 H13 N3 O S |
| SMILES | S=C(N/N=C/c1cccc(c1O)C)NC |
| Title of publication | (<i>E</i>)-2-(2-Hydroxy-3-methylbenzylidene)-<i>N</i>-methylhydrazine-1-carbothioamide: supramolecular assemblies in two-dimensions mediated by N—H···S and C—H···π interactions |
| Authors of publication | Arafath, Md. Azharul; Kwong, Huey Chong; Adam, Farook |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 571 - 575 |
| a | 14.6474 ± 0.0014 Å |
| b | 17.522 ± 0.002 Å |
| c | 8.9048 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2285.4 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242892.cif 2242892.hkl |
| 214501 | 2019-04-05 | cif/ hkl/ Adding structures of 2242892 via cif-deposit CGI script. |
2242892.cif 2242892.hkl |
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Users of the data should acknowledge the original authors of the
structural data.