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Information card for entry 1562233
Preview
| Coordinates | 1562233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H17 F O3 |
|---|---|
| Calculated formula | C15 H17 F O3 |
| Title of publication | Asymmetric Hydrogenation of Exocyclic γ,δ-Unsaturated β-Ketoesters to Functionalized Chiral Allylic Alcohols via Dynamic Kinetic Resolution |
| Authors of publication | Bin, Huai-Yu; Cheng, Li; Wu, Xiong; Zhu, Chang-Liang; Yang, Xiao-Hui; Xie, Jian-Hua; Zhou, Qi-Lin |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 8.2258 ± 0.0001 Å |
| b | 11.1904 ± 0.0001 Å |
| c | 14.7228 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1355.23 ± 0.02 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0355 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1562233.cif |
| 264656 | 2021-04-29 | cif/ Adding structures of 1562232, 1562233 via cif-deposit CGI script. |
1562233.cif |
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Users of the data should acknowledge the original authors of the
structural data.