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Information card for entry 4125880
Preview
| Coordinates | 4125880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H20 F7 N O3 |
|---|---|
| Calculated formula | C23 H20 F7 N O3 |
| SMILES | Fc1c(NC(=O)[C@]2([C@@H](OC(=O)c3ccccc3)CC2)CC(C)C)c(F)c(F)c(c1F)C(F)(F)F |
| Title of publication | Pd(II)-Catalyzed Enantioselective C(sp(3))-H Borylation. |
| Authors of publication | He, Jian; Shao, Qian; Wu, Qingfeng; Yu, Jin-Quan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 9 |
| Pages of publication | 3344 - 3347 |
| a | 9.7948 ± 0.0002 Å |
| b | 12.7635 ± 0.0003 Å |
| c | 17.197 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2149.9 ± 0.08 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 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 | 0.0254 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0631 |
| Weighted residual factors for all reflections included in the refinement | 0.0634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125880.cif |
| 194737 | 2017-04-04 | cif/ Adding structures of 4125880 via cif-deposit CGI script. |
4125880.cif |
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Users of the data should acknowledge the original authors of the
structural data.