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Information card for entry 1556367
Preview
| Coordinates | 1556367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H9 F3 N2 O |
|---|---|
| Calculated formula | C12 H9 F3 N2 O |
| SMILES | C(#N)c1ccc(cc1)/C(NC(=O)C)=C\C(F)(F)F |
| Title of publication | Copper-catalyzed olefinic trifluoromethylation of enamides at room temperature |
| Authors of publication | Feng, Chao; Loh, Teck-Peng |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 12 |
| Pages of publication | 3458 |
| a | 6.2648 ± 0.0002 Å |
| b | 8.9839 ± 0.0003 Å |
| c | 20.5622 ± 0.0005 Å |
| α | 90° |
| β | 95.46 ± 0.001° |
| γ | 90° |
| Cell volume | 1152.04 ± 0.06 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0588 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1427 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244381 (current) | 2019-11-28 | cif/ Adding structures of 1556367 via cif-deposit CGI script. |
1556367.cif |
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Users of the data should acknowledge the original authors of the
structural data.