Information card for entry 4123895

Structure parameters

• Formula: C31 H27 Cl3 N4 O3 Pd
• Calculated formula: C31 H27 Cl3 N4 O3 Pd
• SMILES: [Pd]12([n]3ccccc3C(N1C(=O)[C@@H](N1C(=O)c3c(C1=O)cccc3)[C@@H]2c1ccccc1)(C)C)[n]1ccccc1.ClC(Cl)Cl
• Title of publication: Stereoselective Synthesis of Chiral β-Fluoro α-Amino Acids via Pd(II)-Catalyzed Fluorination of Unactivated Methylene C(sp(3))-H Bonds: Scope and Mechanistic Studies.
• Authors of publication: Zhang, Qi; Yin, Xue-Song; Chen, Kai; Zhang, Shuo-Qing; Shi, Bing-Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8219 - 8226
• a: 9.9867 ± 0.0004 Å
• b: 15.5125 ± 0.0005 Å
• c: 20.0463 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3105.55 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No