Information card for entry 1559170

Structure parameters

• 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 ų
• 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