Information card for entry 4128522

Structure parameters

• Formula: C43 H52 Au Cl F3 N P
• Calculated formula: C43 H52 Au Cl F3 N P
• SMILES: [Au](Cl)[P](c1cc(ccc1c1cccc2c1CCN([C@@H]2C1CCCCC1)C)C(F)(F)F)(C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)C3
• Title of publication: Chiral Bifunctional Phosphine Ligand Enabling Gold-Catalyzed Asymmetric Isomerization of Alkyne to Allene and Asymmetric Synthesis of 2,5-Dihydrofuran.
• Authors of publication: Cheng, Xinpeng; Wang, Zhixun; Quintanilla, Carlos D.; Zhang, Liming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 9
• Pages of publication: 3787 - 3791
• a: 13.857 ± 0.003 Å
• b: 10.761 ± 0.003 Å
• c: 27.29 ± 0.006 Å
• α: 90°
• β: 98.089 ± 0.008°
• γ: 90°
• Cell volume: 4028.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No