Information card for entry 4102146

Structure parameters

• Formula: C16 H17 N3 O Pd
• Calculated formula: C16 H17 N3 O Pd
• SMILES: [Pd]12([n]3cccc4cccc(c34)N1C(=O)C(C2)(C)C)[N]#CC
• Title of publication: Auxiliary-Assisted Palladium-Catalyzed Arylation and Alkylation of sp2 and sp3 Carbon-Hydrogen Bonds
• Authors of publication: Dmitry Shabashov; Olafs Daugulis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3965 - 3972
• a: 9.0923 ± 0.0012 Å
• b: 10.9151 ± 0.0014 Å
• c: 15.353 ± 0.002 Å
• α: 84.402 ± 0.002°
• β: 88.593 ± 0.002°
• γ: 89.179 ± 0.002°
• Cell volume: 1515.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No