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Information card for entry 4036200
Preview
| Coordinates | 4036200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 F3 N2 O S |
|---|---|
| Calculated formula | C15 H15 F3 N2 O S |
| SMILES | c1ccc2cccc(c2n1)NC(=O)C(C)(C)CSC(F)(F)F |
| Title of publication | Palladium(II)-catalyzed directed trifluoromethylthiolation of unactivated C(sp³)-H bonds. |
| Authors of publication | Xiong, Heng-Ying; Besset, Tatiana; Cahard, Dominique; Pannecoucke, Xavier |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 8 |
| Pages of publication | 4204 - 4212 |
| a | 11.7263 ± 0.001 Å |
| b | 8.0477 ± 0.0007 Å |
| c | 16.6817 ± 0.0015 Å |
| α | 90° |
| β | 102.51 ± 0.001° |
| γ | 90° |
| Cell volume | 1536.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036200.cif |
| 234383 | 2019-11-23 | cif/ Adding structures of 4036200 via cif-deposit CGI script. |
4036200.cif |
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Users of the data should acknowledge the original authors of the
structural data.