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Information card for entry 4130729
Preview
| Coordinates | 4130729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 N O4 |
|---|---|
| Calculated formula | C17 H15 N O4 |
| SMILES | O=C(c1ccccc1)[C@@H](O)[C@H](C=C)c1ccc(N(=O)=O)cc1 |
| Title of publication | An Ir/Zn Dual Catalysis for Enantio- and Diastereodivergent α-Allylation of α-Hydroxyketones. |
| Authors of publication | Huo, Xiaohong; He, Rui; Zhang, Xiao; Zhang, Wanbin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 35 |
| Pages of publication | 11093 - 11096 |
| a | 6.4718 ± 0.0004 Å |
| b | 7.7276 ± 0.0006 Å |
| c | 7.9956 ± 0.0005 Å |
| α | 68.426 ± 0.007° |
| β | 85.638 ± 0.005° |
| γ | 87.899 ± 0.006° |
| Cell volume | 370.76 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241109 (current) | 2019-11-25 | cif/ Adding structures of 4130729 via cif-deposit CGI script. |
4130729.cif |
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Users of the data should acknowledge the original authors of the
structural data.