Information card for entry 4130694

Structure parameters

• Formula: C15 H20 N2 O
• Calculated formula: C15 H20 N2 O
• SMILES: O=C(N1[C@@H]2[C@@](CC1)(CCCC2)C)c1ncccc1.O=C(N1[C@H]2[C@](CC1)(CCCC2)C)c1ncccc1
• Title of publication: Directing Group in Decarboxylative Cross-Coupling: Copper-Catalyzed Site-Selective C-N Bond Formation from Nonactivated Aliphatic Carboxylic Acids.
• Authors of publication: Liu, Zhao-Jing; Lu, Xi; Wang, Guan; Li, Lei; Jiang, Wei-Tao; Wang, Yu-Dong; Xiao, Bin; Fu, Yao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 30
• Pages of publication: 9714 - 9719
• a: 8.7063 ± 0.0003 Å
• b: 17.9769 ± 0.0007 Å
• c: 8.8307 ± 0.0003 Å
• α: 90°
• β: 103.621 ± 0.004°
• γ: 90°
• Cell volume: 1343.24 ± 0.09 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No