Information card for entry 4132384

Structure parameters

• Formula: C21 H20 N2 O
• Calculated formula: C21 H20 N2 O
• SMILES: N(C(=O)[C@@H]([C@H](c1ccccc1)C=C)C)c1cccc2cccnc12.N(C(=O)[C@H]([C@@H](c1ccccc1)C=C)C)c1cccc2cccnc12
• Title of publication: Palladium-Catalyzed Regiocontrollable Reductive Heck Reaction of Unactivated Aliphatic Alkenes.
• Authors of publication: Wang, Chengdong; Xiao, Guanlin; Guo, Tao; Ding, Yalan; Wu, Xiaojin; Loh, Teck-Peng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 30
• Pages of publication: 9332 - 9336
• a: 19.5302 ± 0.0014 Å
• b: 19.5302 ± 0.0014 Å
• c: 18.7188 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7139.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.2637
• Weighted residual factors for all reflections included in the refinement: 0.2904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No