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Information card for entry 4132522
Preview
| Coordinates | 4132522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H33 N O4 S |
|---|---|
| Calculated formula | C25 H33 N O4 S |
| SMILES | S(=O)(=O)([O-])C[C@]12CC[C@H](CC1=O)C2(C)C.[NH3+]c1c(cccc1[C@H](C)c1ccccc1)C |
| 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 | 9.8224 ± 0.0003 Å |
| b | 6.6868 ± 0.0002 Å |
| c | 17.4224 ± 0.0006 Å |
| α | 90° |
| β | 91.738 ± 0.002° |
| γ | 90° |
| Cell volume | 1143.78 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132522.cif |
| 242492 | 2019-11-26 | cif/ Adding structures of 4132522 via cif-deposit CGI script. |
4132522.cif |
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Users of the data should acknowledge the original authors of the
structural data.