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Information card for entry 4132931
Preview
| Coordinates | 4132931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 Br F3 N4 O3 S |
|---|---|
| Calculated formula | C19 H16 Br F3 N4 O3 S |
| SMILES | Brc1ccc([C@H](c2nnn(S(=O)(=O)c3ccc(NC(=O)C)cc3)c2)CC(F)(F)F)cc1 |
| Title of publication | Enantioselective Trifluoromethylalkynylation of Alkenes via Copper-Catalyzed Radical Relay. |
| Authors of publication | Fu, Liang; Zhou, Song; Wan, Xiaolong; Chen, Pinhong; Liu, Guosheng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 35 |
| Pages of publication | 10965 - 10969 |
| a | 5.5448 ± 0.0011 Å |
| b | 10.37 ± 0.002 Å |
| c | 37.244 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2141.5 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.112 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1472 |
| Weighted residual factors for all reflections included in the refinement | 0.1749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4132931.cif |
| 242792 | 2019-11-26 | cif/ Adding structures of 4132931 via cif-deposit CGI script. |
4132931.cif |
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Users of the data should acknowledge the original authors of the
structural data.