Information card for entry 4130161

Structure parameters

• Formula: C39 H40 N2
• Calculated formula: C39 H40 N2
• SMILES: C(c1ccccc1)N(Cc1ccccc1)[C@@H](/C=C/c1ccccc1)CCN(Cc1ccccc1)Cc1ccccc1
• Title of publication: Enantioselective Aminomethylamination of Conjugated Dienes with Aminals Enabled by Chiral Palladium Complex-Catalyzed C-N Bond Activation.
• Authors of publication: Liu, Yang; Xie, Yinjun; Wang, Hongli; Huang, Hanmin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 13
• Pages of publication: 4314 - 4317
• a: 26.346 ± 0.008 Å
• b: 9.78 ± 0.003 Å
• c: 12.743 ± 0.004 Å
• α: 90°
• β: 101.641 ± 0.005°
• γ: 90°
• Cell volume: 3215.9 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No