Information card for entry 4134721

Structure parameters

• Formula: C22 H28 N2 O2 Pd
• Calculated formula: C22 H28 N2 O2 Pd
• Title of publication: Palladium-catalyzed oxidation of β-C(sp3)-H bond of primary alkylamines through a rare four-membered palladacycle intermediate.
• Authors of publication: Su, Bo; Bunescu, Ala; Qiu, Yehao; Zuend, Stephan J.; Ernst, Martin; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 19.1646 ± 0.0004 Å
• b: 7.6938 ± 0.0001 Å
• c: 14.4178 ± 0.0003 Å
• α: 90°
• β: 108.664 ± 0.002°
• γ: 90°
• Cell volume: 2014.09 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0181
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No