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Information card for entry 2239125
Preview
| Coordinates | 2239125.cif |
|---|---|
| Structure factors | 2239125.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(Adamantan-1-yl)-4-ethyl-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C26 H37 N5 O S |
| Calculated formula | C26 H37 N5 O S |
| SMILES | S=C1N(N=C(N1CC)C12CC3CC(C1)CC(C2)C3)CN1CCN(c2c(OC)cccc2)CC1 |
| Title of publication | 3-(Adamantan-1-yl)-4-ethyl-1-{[4-(2-methoxyphenyl)piperazin-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-Tuwaijri, Hanaa M.; Al-Abdullah, Ebtehal S.; Chidan Kumar, C. S.; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o25 - o26 |
| a | 19.817 ± 0.0003 Å |
| b | 11.9384 ± 0.0003 Å |
| c | 21.7807 ± 0.0004 Å |
| α | 90° |
| β | 107.886 ± 0.002° |
| γ | 90° |
| Cell volume | 4903.9 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54178 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. |
2239125.cif 2239125.hkl |
| 181891 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239125.cif 2239125.hkl |
| 181310 | 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 2/23/91. |
2239125.cif 2239125.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. |
2239125.cif 2239125.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239125.cif 2239125.hkl |
| 105014 | 2014-03-11 | cif/ hkl/ Adding structures of 2239125 via cif-deposit CGI script. |
2239125.cif 2239125.hkl |
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Users of the data should acknowledge the original authors of the
structural data.