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Information card for entry 2241346
Preview
| Coordinates | 2241346.cif |
|---|---|
| Structure factors | 2241346.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-3-(4-Hydroxybenzyl)-4-{[4-(methylsulfanyl)benzylidene]amino}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C17 H16 N4 O S2 |
| Calculated formula | C17 H16 N4 O S2 |
| SMILES | S=C1NN=C(N1/N=C/c1ccc(SC)cc1)Cc1ccc(O)cc1 |
| Title of publication | Crystal structure of (<i>E</i>)-5-(4-hydroxybenzyl)-4-{[4-(methylsulfanyl)benzylidene]amino}-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione |
| Authors of publication | Manjula, P. S.; Sarojini, B. K.; Narayana, B.; Byrappa, K.; Madan Kumar, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o982 - o983 |
| a | 7.739 ± 0.005 Å |
| b | 28.161 ± 0.016 Å |
| c | 7.945 ± 0.004 Å |
| α | 90° |
| β | 100.407 ± 0.011° |
| γ | 90° |
| Cell volume | 1703 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241346.cif 2241346.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241346.cif 2241346.hkl |
| 170463 | 2015-11-22 | cif/ hkl/ Adding structures of 2241346 via cif-deposit CGI script. |
2241346.cif 2241346.hkl |
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Users of the data should acknowledge the original authors of the
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