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Information card for entry 2311163
Preview
| Coordinates | 2311163.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Oxo-3-phenyl-1,3-thiazolidin-2-ylidene)propanedinitrile |
|---|---|
| Formula | C12 H7 N3 O S |
| Calculated formula | C12 H7 N3 O S |
| SMILES | S1C(N(C(=O)C1)c1ccccc1)=C(C#N)C#N |
| Title of publication | 2-(4-Oxo-3-phenyl-1,3-thia-zolidin-2-yl-idene)propanedi-nitrile. |
| Authors of publication | Akkurt, Mehmet; El-Saghier, Ahmed M M; Younes, Sabry H. H.; Horton, Peter N.; Albayati, Mustafa R. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 8 |
| Pages of publication | o1313 |
| a | 16.979 ± 0.009 Å |
| b | 9.407 ± 0.005 Å |
| c | 7.034 ± 0.004 Å |
| α | 90° |
| β | 103.927 ± 0.011° |
| γ | 90° |
| Cell volume | 1090.5 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0228 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.0606 |
| Weighted residual factors for all reflections included in the refinement | 0.0608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71075 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. |
2311163.cif |
| 245635 | 2019-12-25 | cif/ Adding structures of 2311163 via cif-deposit CGI script. |
2311163.cif |
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Users of the data should acknowledge the original authors of the
structural data.