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Information card for entry 4507772
Preview
| Coordinates | 4507772.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 F3 N O3 S |
|---|---|
| Calculated formula | C12 H12 F3 N O3 S |
| SMILES | FC(F)(F)[C@@H]1CC(=O)N(S(=O)(=O)c2ccc(cc2)C)C1 |
| Title of publication | Enantioselective Organocatalytic Michael Addition of Nitroalkanes and Other Nucleophiles to β-Trifluoromethylated Acrylamides |
| Authors of publication | Wen, Lele; Yin, Liang; Shen, Qilong; Lu, Long |
| Journal of publication | ACS Catalysis |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 502 |
| a | 5.1139 ± 0.0009 Å |
| b | 6.3453 ± 0.0011 Å |
| c | 11.289 ± 0.002 Å |
| α | 82.575 ± 0.003° |
| β | 79.056 ± 0.003° |
| γ | 68.124 ± 0.003° |
| Cell volume | 333.07 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507772.cif |
| 179613 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77. |
4507772.cif |
| 85693 | 2013-05-07 | cif/ Adding structures of 4507772 via cif-deposit CGI script. |
4507772.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.