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Information card for entry 2235803
Preview
| Coordinates | 2235803.cif |
|---|---|
| Structure factors | 2235803.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(Adamantan-1-yl)-4-ethyl-1-[(4-phenylpiperazin-1-yl)methyl]-1<i>H</i>-1,2,4- triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C25 H35 N5 S |
| Calculated formula | C25 H35 N5 S |
| SMILES | S=C1N(N=C(N1CC)C12CC3CC(C1)CC(C2)C3)CN1CCN(CC1)c1ccccc1 |
| Title of publication | 3-(Adamantan-1-yl)-4-ethyl-1-[(4-phenylpiperazin-1-yl)methyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | El-Emam, Ali A.; Al-Abdullah, Ebtehal S.; Al-Tuwaijri, Hanaa M.; Said-Abdelbaky, Mohammed; García-Granda, Santiago |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2380 - o2381 |
| a | 27.382 ± 0.004 Å |
| b | 6.5083 ± 0.0007 Å |
| c | 13.369 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2382.5 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1009 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2235803.cif 2235803.hkl |
| 181280 | 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 2/23/58. |
2235803.cif 2235803.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2235803.cif 2235803.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235803.cif 2235803.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. | 2235803.cif 2235803.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235803.cif 2235803.hkl |
| 65832 | 2012-09-06 | cif/ Adding structures of 2235803 via cif-deposit CGI script. |
2235803.cif |
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Users of the data should acknowledge the original authors of the
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