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Information card for entry 4127680
Preview
| Coordinates | 4127680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 Br O2 |
|---|---|
| Calculated formula | C12 H11 Br O2 |
| SMILES | Brc1ccc2CC[C@@H]3[C@@H](OC(=O)C3)c2c1 |
| Title of publication | Multiple Absolute Stereocontrol in Cascade Lactone Formation via Dynamic Kinetic Resolution Driven by the Asymmetric Transfer Hydrogenation of Keto Acids with Oxo-Tethered Ruthenium Catalysts. |
| Authors of publication | Touge, Taichiro; Sakaguchi, Kazuhiko; Tamaki, Nao; Nara, Hideki; Yokozawa, Tohru; Matsumura, Kazuhiko; Kayaki, Yoshihito |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 41 |
| Pages of publication | 16354 - 16361 |
| a | 5.0178 ± 0.0015 Å |
| b | 12.447 ± 0.004 Å |
| c | 16.893 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1055.1 ± 0.6 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 significantly intense reflections | 0.0462 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220879 (current) | 2019-11-02 | cif/ Adding structures of 4127680 via cif-deposit CGI script. |
4127680.cif |
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