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Information card for entry 1567379
Preview
| Coordinates | 1567379.cif |
|---|---|
| Structure factors | 1567379.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{4-[(2-Oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate |
|---|---|
| Formula | C21 H19 N5 O3 |
| Calculated formula | C21 H19 N5 O3 |
| SMILES | O=c1n(c2ccccc2nc1c1ccccc1)Cc1n(nnc1)CC(=O)OCC |
| Title of publication | Crystal structure of ethyl 2-{4-[(2-oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate |
| Authors of publication | Abad, Nadeem; Missioui, Mohcine; Alsubari, Abdulsalam; Mague, Joel T.; Essassi, El Mokhtar; Ramli, Youssef |
| Journal of publication | IUCrData |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 7 |
| a | 8.8585 ± 0.0003 Å |
| b | 18.0405 ± 0.0005 Å |
| c | 23.1961 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3707 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276905 (current) | 2022-07-23 | cif/ hkl/ Adding structures of 1567379 via cif-deposit CGI script. |
1567379.cif 1567379.hkl |
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Users of the data should acknowledge the original authors of the
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