Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233865
Preview
| Coordinates | 2233865.cif |
|---|---|
| Structure factors | 2233865.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(Adamantan-1-yl)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[(<i>E</i>)-(4- hydroxybenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C26 H36 N6 O S |
| Calculated formula | C26 H36 N6 O S |
| SMILES | S=C1N(N=C(N1/N=C/c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2)CN1CCN(CC1)CC |
| Title of publication | 3-(Adamantan-1-yl)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[(<i>E</i>)-(4-hydroxybenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | El-Emam, Ali A.; Alrashood, Khalid A.; Al-Tamimi, Abdul-Malek S.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o657 - o658 |
| a | 16.1006 ± 0.0006 Å |
| b | 14.2182 ± 0.0005 Å |
| c | 11.4641 ± 0.0004 Å |
| α | 90° |
| β | 92.44 ± 0.004° |
| γ | 90° |
| Cell volume | 2622 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
2233865.cif 2233865.hkl |
| 181260 | 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 2/23/38. |
2233865.cif 2233865.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. |
2233865.cif 2233865.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233865.cif 2233865.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. | 2233865.cif 2233865.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233865.cif 2233865.hkl |
| 51117 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233865 via cif-deposit CGI script. |
2233865.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.