Information card for entry 4513780

Structure parameters

• Formula: C15 H13 Br N2 O3 S
• Calculated formula: C15 H12.5 Br N2 O3 S
• SMILES: Brc1ccc([C@]2(NS(=O)(=O)N(C)C2=O)c2ccccc2)cc1
• Title of publication: Simple Open-Chain Phosphite-Olefin as Ligand for Rh-Catalyzed Asymmetric Arylation of Cyclic Ketimines: Enantioselective Access to gem-Diaryl α-Amino Acid Derivatives
• Authors of publication: Li, Yi; Yu, Yue-Na; Xu, Ming-Hua
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 661
• a: 8.9143 ± 0.0005 Å
• b: 10.0383 ± 0.0006 Å
• c: 10.4508 ± 0.0006 Å
• α: 106.994 ± 0.003°
• β: 96.214 ± 0.003°
• γ: 108.761 ± 0.003°
• Cell volume: 825.44 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No