Information card for entry 4123135

Structure parameters

• Formula: C26 H27 N3 O2 Pd
• Calculated formula: C26 H27 N3 O2 Pd
• Title of publication: Pd-Catalyzed Monoselective ortho-C-H Alkylation of N-Quinolyl Benzamides: Evidence for Stereoretentive Coupling of Secondary Alkyl Iodides.
• Authors of publication: Zhang, Shu-Yu; Li, Qiong; He, Gang; Nack, William A.; Chen, Gong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 1
• Pages of publication: 531 - 539
• a: 23.663 ± 0.002 Å
• b: 6.7979 ± 0.0007 Å
• c: 17.5827 ± 0.0018 Å
• α: 90°
• β: 126.791 ± 0.001°
• γ: 90°
• Cell volume: 2265 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No