Information card for entry 4132100

Structure parameters

• Formula: C26 H23 Br N2
• Calculated formula: C26 H23 Br N2
• SMILES: Brc1ccc(cc1)NCC[C@@H](c1ccccn1)c1ccc(cc1)c1ccccc1
• Title of publication: Conjugate Addition-Enantioselective Protonation of N-Aryl Glycines to α-Branched 2-Vinylazaarenes via Cooperative Photoredox and Asymmetric Catalysis.
• Authors of publication: Yin, Yanli; Dai, Yating; Jia, Hongshao; Li, Jiangtao; Bu, Liwei; Qiao, Baokun; Zhao, Xiaowei; Jiang, Zhiyong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 19
• Pages of publication: 6083 - 6087
• a: 22.7031 ± 0.0011 Å
• b: 5.8682 ± 0.0004 Å
• c: 16.6098 ± 0.0008 Å
• α: 90°
• β: 107.064 ± 0.005°
• γ: 90°
• Cell volume: 2115.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No