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Information card for entry 2242693
Preview
| Coordinates | 2242693.cif |
|---|---|
| Structure factors | 2242693.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-{4-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate |
|---|---|
| Formula | C16 H17 N5 O3 |
| Calculated formula | C16 H17 N5 O3 |
| SMILES | O=c1n(c2ccccc2nc1C)Cc1nnn(c1)CC(=O)OCC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of ethyl 2-{4-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate |
| 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 | 11 |
| Pages of publication | 1648 - 1652 |
| a | 7.2061 ± 0.0015 Å |
| b | 10.237 ± 0.002 Å |
| c | 10.694 ± 0.002 Å |
| α | 95.356 ± 0.003° |
| β | 92.867 ± 0.003° |
| γ | 100.291 ± 0.003° |
| Cell volume | 771 ± 0.3 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 | 0.0819 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211633 (current) | 2018-10-25 | cif/ hkl/ Adding structures of 2242693 via cif-deposit CGI script. |
2242693.cif 2242693.hkl |
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Users of the data should acknowledge the original authors of the
structural data.