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Information card for entry 2241727
Preview
| Coordinates | 2241727.cif |
|---|---|
| Structure factors | 2241727.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-<i>N</i>'-(2-Hydroxy-5-methylbenzylidene)isonicotinohydrazide |
|---|---|
| Formula | C14 H13 N3 O2 |
| Calculated formula | C14 H13 N3 O2 |
| SMILES | O=C(N/N=C/c1c(O)ccc(c1)C)c1ccncc1 |
| Title of publication | Crystal structures of (<i>E</i>)-<i>N</i>'-(2-hydroxy-5-methylbenzylidene)isonicotinohydrazide and (<i>E</i>)-<i>N</i>'-(5-fluoro-2-hydroxybenzylidene)isonicotinohydrazide |
| Authors of publication | Chainok, Kittipong; Makmuang, Sureerat; Kielar, Filip |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 980 - 983 |
| a | 8.5318 ± 0.0004 Å |
| b | 15.9973 ± 0.0008 Å |
| c | 9.4637 ± 0.0005 Å |
| α | 90° |
| β | 102.738 ± 0.002° |
| γ | 90° |
| Cell volume | 1259.87 ± 0.11 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
2241727.cif 2241727.hkl |
| 183683 | 2016-06-18 | cif/ hkl/ Adding structures of 2241727, 2241728 via cif-deposit CGI script. |
2241727.cif 2241727.hkl |
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Users of the data should acknowledge the original authors of the
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