Information card for entry 4132418

Structure parameters

• Formula: C16 H21 N O4 S
• Calculated formula: C16 H21 N O4 S
• SMILES: S(=O)(=O)(N1C[C@H](OC(=O)C)CC(C1)(C)C)c1ccc(cc1)C
• Title of publication: Enantioselective Pd(II)-Catalyzed Intramolecular Oxidative 6- endo Aminoacetoxylation of Unactivated Alkenes.
• Authors of publication: Qi, Xiaoxu; Chen, Chaohuang; Hou, Chuanqi; Fu, Liang; Chen, Pinhong; Liu, Guosheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7415 - 7419
• a: 8.385 ± 0.002 Å
• b: 12.444 ± 0.003 Å
• c: 16.636 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1735.8 ± 0.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No