Information card for entry 4130162

Structure parameters

• Formula: C74 H70 Cl4 O2 P2
• Calculated formula: C74 H70 Cl4 O2 P2
• SMILES: P(Oc1c(c2c(cc(cc2C(C)C)C(C)C)C(C)C)cc2ccccc2c1c1c(OP(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(cc2ccccc12)c1c(cc(cc1C(C)C)C(C)C)C(C)C)(c1ccc(Cl)cc1)c1ccc(Cl)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: 14.0399 ± 0.001 Å
• b: 18.7329 ± 0.0014 Å
• c: 25.5734 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6726 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No