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Information card for entry 2238867
Preview
| Coordinates | 2238867.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C26 H37 N5 S |
| Calculated formula | C26 H37 N5 S |
| SMILES | S=C1N(N=C(N1CC)C12CC3CC(CC(C1)C3)C2)CN1CCN(Cc2ccccc2)CC1 |
| Title of publication | 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Al-Abdullah, Ebtehal S.; Al-Tuwaijri, Hanaa M.; El-Emam, Ali A.; Chidan Kumar, C. S.; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1813 - o1814 |
| a | 10.5618 ± 0.0002 Å |
| b | 11.2123 ± 0.0002 Å |
| c | 11.3084 ± 0.0002 Å |
| α | 89.974 ± 0.001° |
| β | 77.619 ± 0.001° |
| γ | 70.842 ± 0.001° |
| Cell volume | 1232.03 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0429 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238867.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238867.cif |
| 92177 | 2014-01-12 | cif/ Adding structures of 2238867 via cif-deposit CGI script. |
2238867.cif |
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Users of the data should acknowledge the original authors of the
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