Information card for entry 4127321

Structure parameters

• Formula: C24 Br N6 O2
• Calculated formula: C24 Br N6 O2
• SMILES: Brc1ccc(C[C@@H]([C@@H](N=N#N)CN2CCOCC2)C(=O)Nc2c3c(cccn3)ccc2)cc1.Brc1ccc(C[C@H]([C@H](N=N#N)CN2CCOCC2)C(=O)Nc2c3c(cccn3)ccc2)cc1
• 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: 26.2333 ± 0.001 Å
• b: 10.4524 ± 0.0004 Å
• c: 17.5317 ± 0.0007 Å
• α: 90°
• β: 101.095 ± 0.002°
• γ: 90°
• Cell volume: 4717.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2444
• Weighted residual factors for all reflections included in the refinement: 0.2574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No