Information card for entry 4132419

Structure parameters

• Formula: C27 H22 Cl2 N2 O Pd
• Calculated formula: C27 H22 Cl2 N2 O Pd
• SMILES: [Pd]1([N]2=C(c3[n]1c(ccc3)C(c1ccccc1)c1ccccc1)OC[C@H]2c1ccccc1)(Cl)Cl
• Title of publication: Enantioselective Pd(II)-Catalyzed Intramolecular Oxidative 6- endo Aminoacetoxylation of Unactivated Alkenes.
• Authors of publication: Qi, Xiaoxu; Chen, Chaohuang; Hou, Chuanqi; Fu, Liang; Chen, Pinhong; Liu, Guosheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7415 - 7419
• a: 20.913 ± 0.006 Å
• b: 20.913 ± 0.006 Å
• c: 10.05 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3806.5 ± 1.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No