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Information card for entry 2242760
Preview
| Coordinates | 2242760.cif |
|---|---|
| Structure factors | 2242760.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one |
|---|---|
| Formula | C16 H19 N5 O |
| Calculated formula | C16 H19 N5 O |
| SMILES | O=c1n(c2ccccc2nc1C)Cc1nnn(c1)CCCC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 1-[(1-butyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one |
| Authors of publication | Abad, Nadeem; Ramli, Youssef; Hökelek, Tuncer; Sebbar, Nada Kheira; 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 | 1815 - 1820 |
| a | 5.3265 ± 0.0002 Å |
| b | 9.9946 ± 0.0004 Å |
| c | 14.5414 ± 0.0005 Å |
| α | 103.054 ± 0.002° |
| β | 100.039 ± 0.002° |
| γ | 93.108 ± 0.002° |
| Cell volume | 739.03 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0516 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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. |
2242760.cif 2242760.hkl |
| 212144 | 2018-11-23 | cif/ hkl/ Adding structures of 2242760 via cif-deposit CGI script. |
2242760.cif 2242760.hkl |
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Users of the data should acknowledge the original authors of the
structural data.