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Information card for entry 1549675
Preview
| Coordinates | 1549675.cif |
|---|---|
| Structure factors | 1549675.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(5-Methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-5-phenyl-1,3,4-oxadiazole |
|---|---|
| Formula | C17 H13 N5 O |
| Calculated formula | C17 H13 N5 O |
| SMILES | c1(ccccc1)c1nnc(c2c(C)n(c3ccccc3)nn2)o1 |
| Title of publication | 2-(5-Methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-5-phenyl-1,3,4-oxadiazole |
| Authors of publication | El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Mostafa, Mohamed S.; Khidre, Rizk E.; Hegazy, Amany S.; Kariuki, Benson M. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 7 |
| Pages of publication | x180966 |
| a | 23.5234 ± 0.001 Å |
| b | 10.5928 ± 0.0004 Å |
| c | 23.4895 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5853.1 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0946 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208970 (current) | 2018-07-11 | cif/ hkl/ Adding structures of 1549675 via cif-deposit CGI script. |
1549675.cif 1549675.hkl |
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Users of the data should acknowledge the original authors of the
structural data.