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Information card for entry 2311123
Preview
| Coordinates | 2311123.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-({4-[(2-Methylbenzylidene)amino]-5-sulfanylidene-1<i>H</i>- 1,2,4-triazol-3-yl}methyl)-1,3-benzoxazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C18 H15 N5 O2 S |
| Calculated formula | C18 H15 N5 O2 S |
| SMILES | S=C1N(/N=C/c2ccccc2C)C(=NN1)CN1c2c(OC1=O)cccc2 |
| Title of publication | 3-({4-[(2-Methyl-benzyl-idene)amino]-5-sulfanyl-idene-1H-1,2,4-triazol-3-yl}meth-yl)-1,3-benzoxazol-2(3H)-one. |
| Authors of publication | Aydın, Abdullah; Hekimoğlu, Nuray; Akkurt, Mehmet; Onkol, Tijen; Ciçekli, Sölen Urlu; Büyükgüngör, Orhan |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 2 |
| Pages of publication | o169 - 70 |
| a | 18.0823 ± 0.0013 Å |
| b | 6.4623 ± 0.0004 Å |
| c | 15.1892 ± 0.0011 Å |
| α | 90° |
| β | 100.821 ± 0.006° |
| γ | 90° |
| Cell volume | 1743.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 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 | 0.06 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311123.cif |
| 245595 | 2019-12-25 | cif/ Adding structures of 2311123 via cif-deposit CGI script. |
2311123.cif |
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Users of the data should acknowledge the original authors of the
structural data.