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Information card for entry 2242251
Preview
| Coordinates | 2242251.cif |
|---|---|
| Structure factors | 2242251.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-[2-(9<i>H</i>-carbazol-9-yl)ethyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione |
|---|---|
| Formula | C16 H13 N3 O S |
| Calculated formula | C16 H13 N3 O S |
| SMILES | C1(=S)NN=C(CCn2c3ccccc3c3ccccc23)O1 |
| Title of publication | Crystal structure of 5-[2-(9<i>H</i>-carbazol-9-yl)ethyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione |
| Authors of publication | Simpson, Jim; Mohamed, Shaaban K.; El-Emary, Talaat I.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 1066 - 1069 |
| a | 16.6868 ± 0.0005 Å |
| b | 4.96 ± 0.0001 Å |
| c | 17.2353 ± 0.0006 Å |
| α | 90° |
| β | 105.909 ± 0.003° |
| γ | 90° |
| Cell volume | 1371.87 ± 0.07 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 | 0.0479 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2242251.cif 2242251.hkl |
| 199211 | 2017-07-25 | cif/ hkl/ Adding structures of 2242251 via cif-deposit CGI script. |
2242251.cif 2242251.hkl |
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Users of the data should acknowledge the original authors of the
structural data.