Information card for entry 1517228

Structure parameters

• Formula: C20 H23 Cl2 N O2 Pd S
• Calculated formula: C20 H23 Cl2 N O2 Pd S
• SMILES: [Pd]1(Cl)(Cl)[S](=O)(c2ccccc2C2=[N]1[C@H](CO2)C(C)(C)C)c1ccc(cc1)C
• Title of publication: Branch-Selective Allylic C-H Carboxylation of Terminal Alkenes by Pd/sox Catalyst.
• Authors of publication: Kondo, Hiroki; Yu, Feng; Yamaguchi, Junichiro; Liu, Guosheng; Itami, Kenichiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4212 - 4215
• a: 10.1386 ± 0.0011 Å
• b: 14.3557 ± 0.0017 Å
• c: 14.5248 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2114 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No