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Information card for entry 1544663
Preview
| Coordinates | 1544663.cif |
|---|---|
| Structure factors | 1544663.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[({5-[(4-Methylphenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)methyl]-1<i>H</i>-benzo[<i>d</i>][1,2,3]triazole |
|---|---|
| Formula | C23 H20 N6 O S |
| Calculated formula | C23 H20 N6 O S |
| SMILES | S(c1n(c(nn1)COc1ccc(cc1)C)c1ccccc1)Cn1nnc2c1cccc2 |
| Title of publication | 1-[({5-[(4-Methylphenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)methyl]-1<i>H</i>-benzo[<i>d</i>][1,2,3]triazole |
| Authors of publication | Mohamed, Shaaban K.; Al-Taifi, Elham A.; Akkurt, Mehmet; Mague, Joel T.; Bakhit, Etiafy M. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161867 |
| a | 13.4306 ± 0.0013 Å |
| b | 7.3467 ± 0.0007 Å |
| c | 21.643 ± 0.002 Å |
| α | 90° |
| β | 103.299 ± 0.001° |
| γ | 90° |
| Cell volume | 2078.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0526 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544663.cif 1544663.hkl |
| 188679 | 2016-11-26 | cif/ hkl/ Adding structures of 1544663 via cif-deposit CGI script. |
1544663.cif 1544663.hkl |
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Users of the data should acknowledge the original authors of the
structural data.