Information card for entry 4026846

Structure parameters

• Formula: C27 H30 Cl2 N O P Pd
• Calculated formula: C27 H30 Cl2 N O P Pd
• SMILES: [Pd]1(Cl)(Cl)[P](c2c(C3OC([C@@H]([N]1=3)CC(C)C)(C)C)cccc2)(c1ccccc1)c1ccccc1
• Title of publication: Design, Synthesis, and Applications of Potential Substitutes of t-Bu-Phosphinooxazoline in Pd-Catalyzed Asymmetric Transformations and Their Use for the Improvement of the Enantioselectivity in the Pd-Catalyzed Allylation Reaction of Fluorinated Allyl Enol Carbonates
• Authors of publication: Étienne Bélanger; Marie-France Pouliot; Marc-André Courtemanche; Jean-François Paquin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 317 - 331
• a: 8.9649 ± 0.0006 Å
• b: 10.4999 ± 0.0007 Å
• c: 27.225 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2562.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0164
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No