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Information card for entry 2233681
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| Coordinates | 2233681.cif |
|---|---|
| Structure factors | 2233681.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(Adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-1-yl)methyl]- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C29 H35 N5 S |
| Calculated formula | C29 H35 N5 S |
| SMILES | S=C1N(CN2CCN(CC2)c2ccccc2)N=C(N1c1ccccc1)C12CC3CC(C2)CC(C1)C3 |
| Title of publication | 3-(Adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-1-yl)methyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Al-Abdullah, Ebtehal S.; Asiri, Hanadi H.; El-Emam, Ali; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o345 |
| a | 11.3342 ± 0.0005 Å |
| b | 8.4744 ± 0.0003 Å |
| c | 13.7868 ± 0.0006 Å |
| α | 90° |
| β | 103.864 ± 0.004° |
| γ | 90° |
| Cell volume | 1285.65 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1485 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| 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. |
2233681.cif 2233681.hkl |
| 181258 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/36. |
2233681.cif 2233681.hkl |
| 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. |
2233681.cif 2233681.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233681.cif 2233681.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233681.cif 2233681.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233681.cif 2233681.hkl |
| 38495 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233681 via cif-deposit CGI script. |
2233681.cif |
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Users of the data should acknowledge the original authors of the
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