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Information card for entry 2242735
Preview
| Coordinates | 2242735.cif |
|---|---|
| Structure factors | 2242735.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-{[2-Oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-1-yl)methyl}-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one |
|---|---|
| Formula | C21 H20 N4 O2 |
| Calculated formula | C21 H20 N4 O2 |
| SMILES | O=c1n(c2c(n1C(=C)C)cccc2)Cn1c2ccccc2n(c1=O)C(=C)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 1-{[2-oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-1-yl]methyl}-3-(prop-1-en-2-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one |
| Authors of publication | Saber, Asmaa; Sebbar, Nada Kheira; Hökelek, Tuncer; Hni, Brahim; 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 | 1746 - 1750 |
| a | 11.5244 ± 0.0005 Å |
| b | 8.6312 ± 0.0004 Å |
| c | 17.9845 ± 0.0008 Å |
| α | 90° |
| β | 94.134 ± 0.001° |
| γ | 90° |
| Cell volume | 1784.25 ± 0.14 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| 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. |
2242735.cif 2242735.hkl |
| 211895 | 2018-11-10 | cif/ hkl/ Adding structures of 2242735 via cif-deposit CGI script. |
2242735.cif 2242735.hkl |
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