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Information card for entry 4135324
Preview
| Coordinates | 4135324.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H77 Cl N8 O6 |
|---|---|
| Calculated formula | C52 H77 Cl N8 O6 |
| Title of publication | Rational Design of 2-Substituted DMAP-<i>N</i>-oxides as Acyl Transfer Catalysts: Dynamic Kinetic Resolution of Azlactones. |
| Authors of publication | Xie, Ming-Sheng; Huang, Bin; Li, Ning; Tian, Yin; Wu, Xiao-Xia; Deng, Yun; Qu, Gui-Rong; Guo, Hai-Ming |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 16.2461 ± 0.0002 Å |
| b | 16.402 ± 0.0002 Å |
| c | 19.8014 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5276.45 ± 0.11 Å3 |
| Cell temperature | 170 ± 0.1 K |
| Ambient diffraction temperature | 170 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0564 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258652 (current) | 2020-10-31 | cif/ Adding structures of 4135324 via cif-deposit CGI script. |
4135324.cif |
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Users of the data should acknowledge the original authors of the
structural data.