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Information card for entry 2242345
Preview
| Coordinates | 2242345.cif |
|---|---|
| Structure factors | 2242345.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-{(<i>E</i>)-[4-(4-Hydroxy-3-methoxyphenyl)butan-2-ylidene]amino}-1-phenylurea |
|---|---|
| Formula | C18 H21 N3 O3 |
| Calculated formula | C18 H21 N3 O3 |
| SMILES | O=C(Nc1ccccc1)N/N=C(CCc1cc(OC)c(O)cc1)\C |
| Title of publication | 3-{(<i>E</i>)-[4-(4-Hydroxy-3-methoxyphenyl)butan-2-ylidene]amino}-1-phenylurea: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Tan, Ming Yueh; Crouse, Karen A.; Ravoof, Thahira B. S. A.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 21 - 27 |
| a | 16.5464 ± 0.0004 Å |
| b | 9.2184 ± 0.0002 Å |
| c | 22.3975 ± 0.0004 Å |
| α | 90° |
| β | 100.494 ± 0.002° |
| γ | 90° |
| Cell volume | 3359.18 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0656 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1711 |
| Weighted residual factors for all reflections included in the refinement | 0.1796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.5418 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. |
2242345.cif 2242345.hkl |
| 205725 | 2018-01-26 | cif/ hkl/ Adding structures of 2242345 via cif-deposit CGI script. |
2242345.cif 2242345.hkl |
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Users of the data should acknowledge the original authors of the
structural data.