Information card for entry 4127322

Structure parameters

• Formula: C26 Br N3 O2
• Calculated formula: C26 Br N3 O2
• SMILES: Br[C@H](CN1CCOCC1)[C@@H](CC#Cc1ccccc1)C(=O)[N]c1cccc2c1nccc2.Br[C@@H](CN1CCOCC1)[C@H](CC#Cc1ccccc1)C(=O)[N]c1cccc2c1nccc2
• Title of publication: Directed Copper-Catalyzed Intermolecular Aminative Difunctionalization of Unactivated Alkenes.
• Authors of publication: Li, Yang; Liang, Yujie; Dong, Junchao; Deng, Yi; Zhao, Chunyang; Su, Zhongmin; Guan, Wei; Bi, Xihe; Liu, Qun; Fu, Junkai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 16.375 ± 0.002 Å
• b: 16.9785 ± 0.0019 Å
• c: 8.8933 ± 0.001 Å
• α: 90°
• β: 103.776 ± 0.007°
• γ: 90°
• Cell volume: 2401.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0571
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No