Information card for entry 4130693

Structure parameters

• Formula: C14 H17 Cl N2 O3
• Calculated formula: C14 H17 Cl N2 O3
• SMILES: [Cl-].O=C(N1[C@H]([C@@]2(CC1)C(=O)OCC2)C)c1[nH+]cccc1.[Cl-].O=C(N1[C@@H]([C@]2(CC1)C(=O)OCC2)C)c1[nH+]cccc1
• 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: 7.5991 ± 0.0003 Å
• b: 18.8542 ± 0.0009 Å
• c: 20.2166 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2896.5 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No