Information card for entry 4130692

Structure parameters

• Formula: C30 H36 N2 O3
• Calculated formula: C30 H36 N2 O3
• SMILES: O=C(N1[C@H]2[C@]([C@@H]3[C@H]([C@H]4[C@@]([C@@H](OC(=O)c5ccccc5)CC4)(CC3)C)CC2)(C)CC1)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: 8.2713 ± 0.0001 Å
• b: 17.2458 ± 0.0002 Å
• c: 18.0598 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2576.14 ± 0.05 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No