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Information card for entry 2242253
Preview
| Coordinates | 2242253.cif |
|---|---|
| Structure factors | 2242253.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(Adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione |
|---|---|
| Formula | C29 H34 F N5 S |
| Calculated formula | C29 H34 F N5 S |
| SMILES | S=c1n(c(nn1CN1CCN(CC1)c1ccccc1)C12CC3CC(C1)CC(C3)C2)c1ccc(F)cc1 |
| Title of publication | Syntheses and crystal structures of two adamantyl-substituted 1,2,4-triazole-5-thione <i>N</i>-Mannich bases |
| Authors of publication | Al-Alshaikh, Monirah A.; Al-Mutairi, Aamal A.; Ghabbour, Hazem A.; El-Emam, Ali A.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1135 - 1139 |
| a | 10.4173 ± 0.0005 Å |
| b | 10.9849 ± 0.0005 Å |
| c | 12.0002 ± 0.0006 Å |
| α | 72.769 ± 0.002° |
| β | 84.623 ± 0.002° |
| γ | 89.244 ± 0.002° |
| Cell volume | 1305.66 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1175 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1377 |
| Weighted residual factors for all reflections included in the refinement | 0.1628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2242253.cif 2242253.hkl |
| 199213 | 2017-07-25 | cif/ hkl/ Adding structures of 2242253, 2242254 via cif-deposit CGI script. |
2242253.cif 2242253.hkl |
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Users of the data should acknowledge the original authors of the
structural data.