Information card for entry 4132693

Structure parameters

• Formula: C31 H32 Cl2 F3 N O9 Pd S
• Calculated formula: C31 H32 Cl2 F3 N O9 Pd S
• SMILES: [Pd]1([S@@](=O)(c2c(ccc(c2)C(F)(F)F)C2OC[C@@H]([N]1=2)c1cc(OC)c(OC)c(OC)c1)c1ccc(cc1)C)(OC(=O)C)OC(=O)C.ClCCl
• Title of publication: Asymmetric Allylic C-H Alkylation via Palladium(II)/ cis-ArSOX Catalysis.
• Authors of publication: Liu, Wei; Ali, Siraj Z.; Ammann, Stephen E.; White, M. Christina
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 34
• Pages of publication: 10658 - 10662
• a: 11.5175 ± 0.0006 Å
• b: 12.9029 ± 0.0007 Å
• c: 12.3215 ± 0.0006 Å
• α: 90°
• β: 112.935 ± 0.0017°
• γ: 90°
• Cell volume: 1686.34 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No