Information card for entry 4130160

Structure parameters

• Formula: C41 H42 Cl4 N2 O2
• Calculated formula: C41 H42 Cl4 N2 O2
• SMILES: Clc1ccc(cc1)CN(Cc1ccc(Cl)cc1)[C@@H](CCN(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)/C=C/c1cc(OC)c(OC)cc1
• 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: 11.208 ± 0.006 Å
• b: 13.107 ± 0.006 Å
• c: 14.164 ± 0.007 Å
• α: 78.649 ± 0.009°
• β: 72.073 ± 0.008°
• γ: 77.763 ± 0.009°
• Cell volume: 1915.3 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No