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Information card for entry 2022846
Preview
| Coordinates | 2022846.cif |
|---|---|
| Structure factors | 2022846.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[5-(Methylsulfanyl)-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl]methyl}benzo[<i>d</i>]thiazole |
|---|---|
| Formula | C17 H14 N4 S2 |
| Calculated formula | C17 H14 N4 S2 |
| Title of publication | Crystal structure of 2-{[5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzo[d]thiazole |
| Authors of publication | Azzam, Rasha A.; Elgemeie, Galal H.; Elboshi, Heba A.; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 9 |
| a | 8.9714 ± 0.0002 Å |
| b | 9.3564 ± 0.0003 Å |
| c | 10.4969 ± 0.0002 Å |
| α | 94.088 ± 0.002° |
| β | 105.954 ± 0.002° |
| γ | 107.393 ± 0.002° |
| Cell volume | 797.05 ± 0.04 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 | 0.0322 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285858 (current) | 2023-08-24 | cif/ hkl/ Adding structures of 2022846 via cif-deposit CGI script. |
2022846.cif 2022846.hkl |
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Users of the data should acknowledge the original authors of the
structural data.