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Information card for entry 2242815
Preview
| Coordinates | 2242815.cif |
|---|---|
| Structure factors | 2242815.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-{2-[(<i>E</i>)-(4-Methylbenzylidene)amino]phenyl}-2-(5-methyl-1-<i>H</i>-pyrazol-3-yl)acetamide hemihydrate |
|---|---|
| Formula | C20 H21 N4 O1.5 |
| Calculated formula | C20 H21 N4 O1.5 |
| SMILES | O=C(Nc1ccccc1/N=C/c1ccc(cc1)C)Cc1n[nH]c(C)c1.O |
| Title of publication | Crystal structure and Hirshfeld surface analysis of <i>N</i>-{2-[(<i>E</i>)-(4-methylbenzylidene)amino]phenyl}-2-(5-methyl-1-<i>H</i>-pyrazol-3-yl)acetamide hemihydrate |
| Authors of publication | Chkirate, Karim; Kansiz, Sevgi; Karrouchi, Khalid; Mague, Joel T.; Dege, Necmi; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 154 - 158 |
| a | 11.546 ± 0.003 Å |
| b | 12.564 ± 0.003 Å |
| c | 13.172 ± 0.003 Å |
| α | 101.991 ± 0.003° |
| β | 97.535 ± 0.003° |
| γ | 99.847 ± 0.003° |
| Cell volume | 1813.8 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
2242815.cif 2242815.hkl |
| 213113 | 2019-01-16 | cif/ hkl/ Adding structures of 2242815 via cif-deposit CGI script. |
2242815.cif 2242815.hkl |
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Users of the data should acknowledge the original authors of the
structural data.