Information card for entry 4123011

Structure parameters

• Formula: C23 H23 Cl3 N O P Pd
• Calculated formula: C23 H23 Cl3 N O P Pd
• SMILES: [Pd]1(Cl)([P](c2ccccc2)(c2ccccc2)c2c(C3OCC[N]1=3)cccc2)C.ClCCl
• Title of publication: Scope and Mechanism in Palladium-Catalyzed Isomerizations of Highly Substituted Allylic, Homoallylic, and Alkenyl Alcohols.
• Authors of publication: Larionov, Evgeny; Lin, Luqing; Guénée, Laure; Mazet, Clément
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141121132216006
• a: 13.0544 ± 0.0004 Å
• b: 10.6929 ± 0.0003 Å
• c: 17.401 ± 0.0005 Å
• α: 90°
• β: 101.818 ± 0.003°
• γ: 90°
• Cell volume: 2377.51 ± 0.12 ų
• Cell temperature: 180 ± 0.14 K
• Ambient diffraction temperature: 180 ± 0.14 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No