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Information card for entry 2242939
Preview
| Coordinates | 2242939.cif |
|---|---|
| Structure factors | 2242939.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-<i>N</i>'-(3-Hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate |
|---|---|
| Formula | C14 H15 N3 O4 |
| Calculated formula | C14 H15 N3 O4 |
| SMILES | O(c1c(O)cc(cc1)/C=N/NC(=O)c1cnccc1)C.O |
| Title of publication | Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (<i>E</i>)-<i>N</i>'-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate |
| Authors of publication | Sivajeyanthi, Palaniyappan; Edison, Bellarmin; Balasubramani, Kasthuri; Premkumar, Ganesan; Swu, Toka |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 804 - 807 |
| a | 7.1153 ± 0.0004 Å |
| b | 11.0075 ± 0.0006 Å |
| c | 18.2771 ± 0.001 Å |
| α | 90° |
| β | 105.766 ± 0.005° |
| γ | 90° |
| Cell volume | 1377.64 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0494 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2242939.cif 2242939.hkl |
| 215174 | 2019-05-15 | cif/ hkl/ Adding structures of 2242939 via cif-deposit CGI script. |
2242939.cif 2242939.hkl |
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Users of the data should acknowledge the original authors of the
structural data.