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Information card for entry 4132523
Preview
| Coordinates | 4132523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 N O S |
|---|---|
| Calculated formula | C16 H19 N O S |
| SMILES | s1c([C@H](c2ccccc2)C)c(NC(=O)C(C)C)cc1 |
| Title of publication | Branch-Selective and Enantioselective Iridium-Catalyzed Alkene Hydroarylation via Anilide-Directed C-H Oxidative Addition. |
| Authors of publication | Grélaud, Simon; Cooper, Phillippa; Feron, Lyman J.; Bower, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 30 |
| Pages of publication | 9351 - 9356 |
| a | 5.0523 ± 0.0002 Å |
| b | 16.423 ± 0.0005 Å |
| c | 17.2698 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1432.94 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0356 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242493 (current) | 2019-11-26 | cif/ Adding structures of 4132523 via cif-deposit CGI script. |
4132523.cif |
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Users of the data should acknowledge the original authors of the
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