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Information card for entry 2242981
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| Coordinates | 2242981.cif |
|---|---|
| Structure factors | 2242981.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-[(2-Hydroxy-5-methoxybenzylidene)amino]benzonitrile |
|---|---|
| Formula | C15 H12 N2 O2 |
| Calculated formula | C15 H12 N2 O2 |
| SMILES | Oc1c(/C=N/c2c(cccc2)C#N)cc(OC)cc1 |
| Title of publication | Crystal structure, DFT and MEP study of (<i>E</i>)-2-[(2-hydroxy-5-methoxybenzylidene)amino]benzonitrile |
| Authors of publication | Faizi, Md. Serajul Haque; Dege, Necmi; Çiçek, Ceren; Agar, Erbil; Fritsky, Igor O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 987 - 990 |
| a | 14.3173 ± 0.0011 Å |
| b | 13.0633 ± 0.0009 Å |
| c | 14.545 ± 0.0011 Å |
| α | 90° |
| β | 110.264 ± 0.006° |
| γ | 90° |
| Cell volume | 2552 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1342 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.803 |
| 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. |
2242981.cif 2242981.hkl |
| 216006 | 2019-06-15 | cif/ hkl/ Adding structures of 2242981 via cif-deposit CGI script. |
2242981.cif 2242981.hkl |
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Users of the data should acknowledge the original authors of the
structural data.