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Information card for entry 4125729
Preview
| Coordinates | 4125729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H15 N O3 |
|---|---|
| Calculated formula | C10 H15 N O3 |
| SMILES | O1CC(N2[C@]3(C1=O)[C@H]2COCC3)(C)C |
| Title of publication | Palladium-Catalyzed Enantioselective C-H Activation of Aliphatic Amines Using Chiral Anionic BINOL-Phosphoric Acid Ligands. |
| Authors of publication | Smalley, Adam P.; Cuthbertson, James D.; Gaunt, Matthew J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 4 |
| Pages of publication | 1412 - 1415 |
| a | 6.7401 ± 0.0003 Å |
| b | 11.1362 ± 0.0004 Å |
| c | 13.6362 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1023.52 ± 0.07 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0261 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.0667 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193108 (current) | 2017-03-04 | cif/ Adding structures of 4125729 via cif-deposit CGI script. |
4125729.cif |
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