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Information card for entry 1543175
Preview
| Coordinates | 1543175.cif |
|---|---|
| Structure factors | 1543175.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Phenoxymethyl-6-phenyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
|---|---|
| Formula | C16 H12 N4 O S |
| Calculated formula | C16 H12 N4 O S |
| SMILES | s1c(nn2c1nnc2COc1ccccc1)c1ccccc1 |
| Title of publication | 3-Phenoxymethyl-6-phenyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
| Authors of publication | Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160626 |
| a | 5.985 ± 0.0003 Å |
| b | 21.0709 ± 0.001 Å |
| c | 11.5617 ± 0.0005 Å |
| α | 90° |
| β | 100.423 ± 0.002° |
| γ | 90° |
| Cell volume | 1433.98 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1543175.cif 1543175.hkl |
| 182315 | 2016-04-28 | cif/ hkl/ Adding structures of 1543175 via cif-deposit CGI script. |
1543175.cif 1543175.hkl |
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Users of the data should acknowledge the original authors of the
structural data.