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Information card for entry 7118448
Preview
| Coordinates | 7118448.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-3-(4-chlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-1-(thiazol-2-yl)butan-1-one |
|---|---|
| Formula | C14 H10 Cl F3 N2 O3 S |
| Calculated formula | C14 H10 Cl F3 N2 O3 S |
| SMILES | Clc1ccc([C@](CC(=O)c2sccn2)(C(F)(F)F)CN(=O)=O)cc1 |
| Title of publication | An efficient approach for the construction of trifluoromethylated all-carbon quaternary stereocenters: enantioselective Ni(ii)-catalyzed Michael addition of 2-acetyl azaarene to β,β-disubstituted nitroalkenes. |
| Authors of publication | Hou, Xuhe; Ma, Hongli; Zhang, Zhenhua; Xie, Lei; Qin, Zhaohai; Fu, Bin |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1470 - 1473 |
| a | 10.2939 ± 0.0005 Å |
| b | 10.7278 ± 0.0003 Å |
| c | 14.0751 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1554.33 ± 0.12 Å3 |
| Cell temperature | 103.3 K |
| Ambient diffraction temperature | 103.3 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 | 0.0281 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118448.cif |
| 174468 | 2016-01-15 | cif/ Adding structures of 7118448 via cif-deposit CGI script. |
7118448.cif |
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structural data.