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Information card for entry 2242254
Preview
| Coordinates | 2242254.cif |
|---|---|
| Structure factors | 2242254.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(Adamantan-1-yl)-4-(4-fluorophenyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione |
|---|---|
| Formula | C30 H36 F N5 O S |
| Calculated formula | C30 H36 F N5 O S |
| SMILES | S=c1n(c(nn1CN1CCN(CC1)c1ccccc1OC)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 | 11.3074 ± 0.0007 Å |
| b | 12.1576 ± 0.0008 Å |
| c | 20.4976 ± 0.0013 Å |
| α | 90° |
| β | 101.328 ± 0.002° |
| γ | 90° |
| Cell volume | 2762.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1405 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
2242254.cif 2242254.hkl |
| 199213 | 2017-07-25 | cif/ hkl/ Adding structures of 2242253, 2242254 via cif-deposit CGI script. |
2242254.cif 2242254.hkl |
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Users of the data should acknowledge the original authors of the
structural data.