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Information card for entry 1543673
Preview
| Coordinates | 1543673.cif |
|---|---|
| Structure factors | 1543673.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[2-(1,3-Dioxoisoindolin-2-yl)-1,3-thiazol-4-yl]benzonitrile |
|---|---|
| Formula | C18 H9 N3 O2 S |
| Calculated formula | C18 H9 N3 O2 S |
| SMILES | s1cc(nc1N1C(=O)c2ccccc2C1=O)c1ccc(cc1)C#N |
| Title of publication | 4-[2-(1,3-Dioxoisoindolin-2-yl)-1,3-thiazol-4-yl]benzonitrile |
| Authors of publication | Saravanan, K.; Divakar, S.; Elancheran, R.; Kabilan, S.; Selvanayagam, S. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161117 |
| a | 7.915 ± 0.007 Å |
| b | 12.1641 ± 0.001 Å |
| c | 17.255 ± 0.014 Å |
| α | 69.51 ± 0.02° |
| β | 79.5 ± 0.02° |
| γ | 82.93 ± 0.03° |
| Cell volume | 1527 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0944 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1545 |
| Weighted residual factors for all reflections included in the refinement | 0.1827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184490 (current) | 2016-07-16 | cif/ hkl/ Adding structures of 1543673 via cif-deposit CGI script. |
1543673.cif 1543673.hkl |
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Users of the data should acknowledge the original authors of the
structural data.