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Information card for entry 2243242
Preview
| Coordinates | 2243242.cif |
|---|---|
| Structure factors | 2243242.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Adamantan-1-yl)-4-(2-bromo-4-fluorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C18 H19 Br F N3 S |
| Calculated formula | C18 H19 Br F N3 S |
| SMILES | Brc1c(N2C(=S)NN=C2C23CC4CC(C2)CC(C3)C4)ccc(F)c1 |
| Title of publication | Synthesis and crystal structure of 3-(adamantan-1-yl)-4-(2-bromo-4-fluorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Abdelrazeq, Alaa S.; Ghabbour, Hazem A.; El-Emam, Ali A.; Osman, Doaa Ahmed; Garcia-Granda, Santiago |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| Pages of publication | 162 - 166 |
| a | 6.8473 ± 0.0001 Å |
| b | 12.5587 ± 0.0002 Å |
| c | 19.809 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1703.44 ± 0.04 Å3 |
| Cell temperature | 150.6 ± 0.9 K |
| Ambient diffraction temperature | 150.6 ± 0.9 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0412 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246737 (current) | 2020-01-11 | cif/ hkl/ Adding structures of 2243242 via cif-deposit CGI script. |
2243242.cif 2243242.hkl |
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Users of the data should acknowledge the original authors of the
structural data.