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Information card for entry 1559170
Preview
| Coordinates | 1559170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H20 Cl5 N O2 Pd S |
|---|---|
| Calculated formula | C17 H20 Cl5 N O2 Pd S |
| SMILES | [Pd]1([S@@](=O)(CC(C)(C)C)c2c(c3[n]1c(O)ccc3)cccc2)(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Regiocontrol in the oxidative Heck reaction of indole by ligand-enabled switch of the regioselectivity-determining step |
| Authors of publication | Wang, Yu-Jie; Yuan, Chen-Hui; Chu, De-Zhao; Jiao, Lei |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 8.6514 ± 0.0001 Å |
| b | 16.4017 ± 0.0002 Å |
| c | 8.7158 ± 0.0001 Å |
| α | 90° |
| β | 115.259 ± 0.002° |
| γ | 90° |
| Cell volume | 1118.5 ± 0.03 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0211 |
| Residual factor for significantly intense reflections | 0.0211 |
| Weighted residual factors for significantly intense reflections | 0.0541 |
| Weighted residual factors for all reflections included in the refinement | 0.0541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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 |
|---|---|---|---|
| 256691 (current) | 2020-09-24 | cif/ Adding structures of 1559170, 1559171 via cif-deposit CGI script. |
1559170.cif |
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