Information card for entry 1514549

Structure parameters

• Formula: C24 H20 N4 O3 Pd
• Calculated formula: C24 H20 N4 O3 Pd
• SMILES: [Pd]12([n]3cccc4c3c(N1C(=O)[C@@H](N1C(=O)c3c(C1=O)cccc3)[C@@H]2CC)ccc4)[N]#CC.[Pd]12([n]3cccc4c3c(N1C(=O)[C@H](N1C(=O)c3c(C1=O)cccc3)[C@H]2CC)ccc4)[N]#CC
• Title of publication: Pd(ii)-catalyzed alkylation of unactivated C(sp3)‒H bonds: efficient synthesis of optically active unnatural α-amino acids
• Authors of publication: Chen, Kai; Hu, Fang; Zhang, Shuo-Qing; Shi, Bing-Feng
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3906
• a: 9.1886 ± 0.0007 Å
• b: 10.6165 ± 0.0007 Å
• c: 11.5601 ± 0.0009 Å
• α: 81.563 ± 0.006°
• β: 81.84 ± 0.006°
• γ: 72.521 ± 0.007°
• Cell volume: 1058.25 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No