Information card for entry 4130569

Structure parameters

• Formula: C23 H22 N2 O6 S
• Calculated formula: C23 H22 N2 O6 S
• SMILES: S(=O)(=O)(N[C@H](C)c1c(cccc1c1ccc(cc1)C(=O)OC)C)c1ccc(N(=O)=O)cc1
• Title of publication: Kinetic Resolution of Benzylamines via Palladium(II)-Catalyzed C-H Cross-Coupling.
• Authors of publication: Xiao, Kai-Jiong; Chu, Ling; Chen, Gang; Yu, Jin-Quan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7796 - 7800
• a: 6.2719 ± 0.0002 Å
• b: 9.7785 ± 0.0003 Å
• c: 10.0673 ± 0.0004 Å
• α: 115.426 ± 0.001°
• β: 93.829 ± 0.001°
• γ: 100.896 ± 0.001°
• Cell volume: 539.9 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No