Information card for entry 4132381

Structure parameters

• Formula: C31 H34 N2 O2
• Calculated formula: C31 H34 N2 O2
• SMILES: c1ccc2cccc(c2n1)NC(=O)CCCc1cc2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3c2cc1
• 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: 33.63 ± 0.004 Å
• b: 7.9364 ± 0.0009 Å
• c: 20.078 ± 0.003 Å
• α: 90°
• β: 115.091 ± 0.004°
• γ: 90°
• Cell volume: 4853.2 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No