Information card for entry 4123137

Structure parameters

• Formula: C26 H27 N3 O2 Pd
• Calculated formula: C26 H27 N3 O2 Pd
• SMILES: [Pd]12([n]3cccc4c3c(N1C(=O)c1c2c(OC)ccc1C1CCC(CC1)C)ccc4)[N]#CC
• 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: 7.315 ± 0.003 Å
• b: 12.298 ± 0.005 Å
• c: 12.636 ± 0.005 Å
• α: 86.709 ± 0.007°
• β: 78.617 ± 0.007°
• γ: 84.082 ± 0.007°
• Cell volume: 1107.6 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1533
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No