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Information card for entry 4131172
Preview
| Coordinates | 4131172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 F3 N2 O |
|---|---|
| Calculated formula | C12 H11 F3 N2 O |
| SMILES | FC(F)(F)C[C@H](C#N)c1ccc(NC(=O)C)cc1 |
| Title of publication | Enantioselective Copper-Catalyzed Intermolecular Cyanotrifluoromethylation of Alkenes via Radical Process. |
| Authors of publication | Wang, Fei; Wang, Dinghai; Wan, Xiaolong; Wu, Lianqian; Chen, Pinhong; Liu, Guosheng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 48 |
| Pages of publication | 15547 - 15550 |
| a | 7.0768 ± 0.0006 Å |
| b | 8.741 ± 0.0006 Å |
| c | 19.9486 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1233.99 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1367 |
| Weighted residual factors for all reflections included in the refinement | 0.1395 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131172.cif |
| 241449 | 2019-11-25 | cif/ Adding structures of 4131172 via cif-deposit CGI script. |
4131172.cif |
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Users of the data should acknowledge the original authors of the
structural data.