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Information card for entry 7151657
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| Coordinates | 7151657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (S)-2-methyl-N-((S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl) propane-2-sulfinamide |
|---|---|
| Chemical name | (S)-2-methyl-N-((S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl) propane-2-sulfinamide |
| Formula | C14 H18 F3 N O2 S |
| Calculated formula | C14 H18 F3 N O2 S |
| SMILES | c1(ccccc1)C(=O)C[C@@H](C(F)(F)F)NS(C(C)(C)C)=O |
| Title of publication | A facile process for the asymmetric synthesis of β-trifluoromethylated β-amino ketones via addition of ketone enolates to sulfinylimine. |
| Authors of publication | Mei, Haibo; Xiong, Yiwen; Han, Jianlin; Pan, Yi |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 1402 - 1406 |
| a | 10.9351 ± 0.0014 Å |
| b | 11.7459 ± 0.0015 Å |
| c | 24.978 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3208.2 ± 0.7 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0657 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0557 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180302 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/16. |
7151657.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151657.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151657.cif |
| 14977 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7151657 via cif-deposit CGI script. |
7151657.cif |
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