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Information card for entry 2242753
Preview
| Coordinates | 2242753.cif |
|---|---|
| Structure factors | 2242753.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Benzyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one |
|---|---|
| Formula | C17 H14 N2 O |
| Calculated formula | C17 H14 N2 O |
| SMILES | O=C1N(c2c(N1CC#C)cccc2)Cc1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 1-benzyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one |
| Authors of publication | Saber, Asmaa; Sebbar, Nada Kheira; Hökelek, Tuncer; El hafi, Mohamed; Mague, Joel T.; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1842 - 1846 |
| a | 8.3567 ± 0.0002 Å |
| b | 9.204 ± 0.0002 Å |
| c | 17.7868 ± 0.0004 Å |
| α | 90° |
| β | 94.559 ± 0.001° |
| γ | 90° |
| Cell volume | 1363.74 ± 0.05 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
2242753.cif 2242753.hkl |
| 212139 | 2018-11-23 | cif/ hkl/ Adding structures of 2242753 via cif-deposit CGI script. |
2242753.cif 2242753.hkl |
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Users of the data should acknowledge the original authors of the
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