Information card for entry 4514747

Structure parameters

• Formula: C17 H18 N2 O3 Pd
• Calculated formula: C17 H18 N2 O3 Pd
• SMILES: [Pd]123(OC(=O)C)[n]4cccc5c4c(N1C(=O)C[CH]2=[CH]3CC)ccc5
• Title of publication: Directed, Palladium(II)-Catalyzed Enantioselective anti-Carboboration of Alkenyl Carbonyl Compounds
• Authors of publication: Liu, Zhen; Li, Xiaohan; Zeng, Tian; Engle, Keary M.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 3260
• a: 8.6104 ± 0.0004 Å
• b: 10.5955 ± 0.0005 Å
• c: 17.71 ± 0.0009 Å
• α: 90°
• β: 99.051 ± 0.001°
• γ: 90°
• Cell volume: 1595.59 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.024
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No