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Information card for entry 2241496
Preview
| Coordinates | 2241496.cif |
|---|---|
| Structure factors | 2241496.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-3-[4-(Benzylideneamino)-5-sulfanylidene-3-(<i>p</i>-tolyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)-1-phenylpropan-1-one |
|---|---|
| Formula | C32 H28 N4 O2 S |
| Calculated formula | C32 H28 N4 O2 S |
| SMILES | S=C1N(N=C(N1/N=C/c1ccccc1)c1ccc(cc1)C)C(CC(=O)c1ccccc1)c1ccc(OC)cc1 |
| Title of publication | Crystal structure of (<i>E</i>)-3-[4-(benzylideneamino)-5-sulfanylidene-3-(<i>p</i>-tolyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)-1-phenylpropan-1-one |
| Authors of publication | Wang, Hewen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1080 - o1081 |
| a | 6.2343 ± 0.0006 Å |
| b | 14.6968 ± 0.0014 Å |
| c | 15.054 ± 0.0017 Å |
| α | 90.234 ± 0.009° |
| β | 92.612 ± 0.013° |
| γ | 99.497 ± 0.01° |
| Cell volume | 1358.9 ± 0.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.097 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 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. |
2241496.cif 2241496.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241496.cif 2241496.hkl |
| 174747 | 2016-01-22 | cif/ hkl/ Adding structures of 2241496 via cif-deposit CGI script. |
2241496.cif 2241496.hkl |
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