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Information card for entry 4132181
Preview
| Coordinates | 4132181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 F2 N2 O4 S |
|---|---|
| Calculated formula | C16 H16 F2 N2 O4 S |
| SMILES | S(=O)(=O)(N[C@H]([C@@H](F)c1ccc(N(=O)=O)cc1)CF)c1ccc(cc1)C |
| Title of publication | Catalytic Diastereo- and Enantioselective Fluoroamination of Alkenes. |
| Authors of publication | Mennie, Katrina M.; Banik, Steven M.; Reichert, Elaine C.; Jacobsen, Eric N. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 14 |
| Pages of publication | 4797 - 4802 |
| a | 13.7281 ± 0.0005 Å |
| b | 7.7633 ± 0.0003 Å |
| c | 15.1716 ± 0.0005 Å |
| α | 90° |
| β | 96.176 ± 0.002° |
| γ | 90° |
| Cell volume | 1607.53 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1696 |
| Weighted residual factors for all reflections included in the refinement | 0.1736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242209 (current) | 2019-11-26 | cif/ Adding structures of 4132181 via cif-deposit CGI script. |
4132181.cif |
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