Information card for entry 4123136

Structure parameters

• Formula: C19 H15 N3 O2 Pd
• Calculated formula: C19 H15 N3 O2 Pd
• SMILES: c1ccc2C=CCC3c2[n]1[Pd]1(c2c(C(=O)[N]=31)cc(cc2)OC)[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: 8.0734 ± 0.0018 Å
• b: 13.099 ± 0.003 Å
• c: 16.194 ± 0.004 Å
• α: 90°
• β: 101.739 ± 0.004°
• γ: 90°
• Cell volume: 1676.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No