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Information card for entry 2233680
Preview
| Coordinates | 2233680.cif |
|---|---|
| Structure factors | 2233680.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-phenyl- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C30 H37 N5 S |
| Calculated formula | C30 H37 N5 S |
| SMILES | S=C1N(C(=NN1CN1CCN(CC1)Cc1ccccc1)C12CC3CC(C1)CC(C3)C2)c1ccccc1 |
| Title of publication | 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-phenyl-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 | o344 |
| a | 10.1677 ± 0.0006 Å |
| b | 11.3287 ± 0.0007 Å |
| c | 12.5331 ± 0.0007 Å |
| α | 67.037 ± 0.006° |
| β | 85.768 ± 0.005° |
| γ | 83.547 ± 0.005° |
| Cell volume | 1320.12 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1045 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2233680.cif 2233680.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. |
2233680.cif 2233680.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. |
2233680.cif 2233680.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233680.cif 2233680.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. | 2233680.cif 2233680.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233680.cif 2233680.hkl |
| 38494 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233680 via cif-deposit CGI script. |
2233680.cif |
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Users of the data should acknowledge the original authors of the
structural data.