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Information card for entry 4127681
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| Coordinates | 4127681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydronaphtho[2,1-b]furan-2(1H)-one |
|---|---|
| Formula | C19 H18 O3 |
| Calculated formula | C19 H18 O3 |
| SMILES | O1C(=O)[C@@H](c2ccccc2)[C@@H]2c3c(ccc(OC)c3)CC[C@H]12 |
| 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 | 9.834 ± 0.0002 Å |
| b | 5.8505 ± 0.0001 Å |
| c | 12.9552 ± 0.0002 Å |
| α | 90° |
| β | 102.401 ± 0.002° |
| γ | 90° |
| Cell volume | 727.97 ± 0.02 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258458 (current) | 2020-10-19 | cif/4 Fixing Z values and formulae |
4127681.cif |
| 220880 | 2019-11-02 | cif/ Adding structures of 4127681 via cif-deposit CGI script. |
4127681.cif |
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Users of the data should acknowledge the original authors of the
structural data.