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Information card for entry 2243501
Preview
| Coordinates | 2243501.cif |
|---|---|
| Structure factors | 2243501.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-{[(3-Chloro-4-methylphenyl)imino]methyl}-4-methylphenol |
|---|---|
| Formula | C15 H14 Cl N O |
| Calculated formula | C15 H14 Cl N O |
| SMILES | Clc1cc(/N=C/c2cc(ccc2O)C)ccc1C |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT studies of (<i>E</i>)-2-{[(3-chloro-4-methylphenyl)imino]methyl}-4-methylphenol |
| Authors of publication | Faizi, Md. Serajul Haque; Cinar, Emine Berrin; Aydin, Alev Sema; Agar, Erbil; Dege, Necmi; Mashrai, Ashraf |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 8 |
| Pages of publication | 1320 - 1324 |
| a | 8.0534 ± 0.0005 Å |
| b | 6.3764 ± 0.0003 Å |
| c | 25.3657 ± 0.0016 Å |
| α | 90° |
| β | 96.392 ± 0.005° |
| γ | 90° |
| Cell volume | 1294.47 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0618 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
2243501.cif 2243501.hkl |
| 254474 | 2020-07-22 | cif/ hkl/ Adding structures of 2243501 via cif-deposit CGI script. |
2243501.cif 2243501.hkl |
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Users of the data should acknowledge the original authors of the
structural data.