Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235207
Preview
| Coordinates | 2235207.cif |
|---|---|
| Structure factors | 2235207.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-[(<i>E</i>)-(2- hydroxybenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C31 H38 N6 O S |
| Calculated formula | C31 H38 N6 O S |
| SMILES | Oc1ccccc1/C=N/N1C(=S)N(N=C1C12CC3CC(C2)CC(C1)C3)CN1CCN(CC1)Cc1ccccc1 |
| Title of publication | 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-[(<i>E</i>)-(2-hydroxybenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | El-Emam, Ali A.; Al-Omar, Mohamed 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 | 6 |
| Pages of publication | o1766 - o1767 |
| a | 10.6015 ± 0.0005 Å |
| b | 12.0283 ± 0.0007 Å |
| c | 22.7865 ± 0.0012 Å |
| α | 90° |
| β | 101.222 ± 0.004° |
| γ | 90° |
| Cell volume | 2850.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181274 (current) | 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 2/23/52. |
2235207.cif 2235207.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. |
2235207.cif 2235207.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235207.cif 2235207.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. | 2235207.cif 2235207.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235207.cif 2235207.hkl |
| 61887 | 2012-07-05 | cif/ Adding structures of 2235207 via cif-deposit CGI script. |
2235207.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.