Information card for entry 1514801

Structure parameters

• Formula: C24 H28 Cl3 N O6 Pd S
• Calculated formula: C24 H28 Cl3 N O6 Pd S
• SMILES: [Pd]1([S](=O)(c2ccc(cc2)C)c2ccccc2C2=[N]1[C@H](CO2)C(C)C)(OC(=O)C)OC(=O)C.C(Cl)(Cl)Cl
• Title of publication: Aromatic C‒H coupling with hindered arylboronic acids by Pd/Fe dual catalysts
• Authors of publication: Yamaguchi, Kazuya; Kondo, Hiroki; Yamaguchi, Junichiro; Itami, Kenichiro
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 3753
• a: 9.3736 ± 0.001 Å
• b: 15.178 ± 0.0011 Å
• c: 10.1053 ± 0.0009 Å
• α: 90°
• β: 107.302 ± 0.004°
• γ: 90°
• Cell volume: 1372.7 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0289
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No