Information card for entry 4513882

Structure parameters

• Formula: C35 H30 Br N3 O2
• Calculated formula: C35 H30 Br N3 O2
• SMILES: Brc1ccc(C2=NO[C@@]([C@@H]3N(CCc4c5c(n(c34)Cc3ccc(cc3)C)cccc5)c3ccccc3)(C2)C=O)cc1.Brc1ccc(C2=NO[C@]([C@H]3N(CCc4c5c(n(c34)Cc3ccc(cc3)C)cccc5)c3ccccc3)(C2)C=O)cc1
• Title of publication: Enantioselective Aerobic Oxidative C(sp3)‒H Olefination of Amines via Cooperative Photoredox and Asymmetric Catalysis
• Authors of publication: Wei, Guo; Zhang, Chenhao; Bureš, Filip; Ye, Xinyi; Tan, Choon-Hong; Jiang, Zhiyong
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3708
• a: 10.6203 ± 0.0004 Å
• b: 11.0296 ± 0.0004 Å
• c: 13.8669 ± 0.0005 Å
• α: 102.003 ± 0.003°
• β: 107.216 ± 0.003°
• γ: 99.873 ± 0.003°
• Cell volume: 1469.68 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No