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Information card for entry 2241725
Preview
| Coordinates | 2241725.cif |
|---|---|
| Structure factors | 2241725.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ethyl 4-[(<i>E</i>)-(4-hydroxy-3-methoxybenzylidene)amino]benzoate |
|---|---|
| Formula | C17 H17 N O4 |
| Calculated formula | C17 H17 N O4 |
| SMILES | O(c1cc(/C=N/c2ccc(C(=O)OCC)cc2)ccc1O)C |
| Title of publication | Crystal structure of ethyl 4-[(<i>E</i>)-(4-hydroxy-3-methoxybenzylidene)amino]benzoate: a <i>p</i>-hydroxy Schiff base |
| Authors of publication | Ling, Jing; Kavuru, Padmini; Wojtas, Lukasz; Chadwick, Keith |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 951 - 954 |
| a | 12.4229 ± 0.0005 Å |
| b | 9.6392 ± 0.0005 Å |
| c | 13.2384 ± 0.0006 Å |
| α | 90° |
| β | 102.457 ± 0.003° |
| γ | 90° |
| Cell volume | 1547.94 ± 0.12 Å3 |
| Cell temperature | 296 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2241725.cif 2241725.hkl |
| 183681 | 2016-06-18 | cif/ hkl/ Adding structures of 2241725 via cif-deposit CGI script. |
2241725.cif 2241725.hkl |
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Users of the data should acknowledge the original authors of the
structural data.