Information card for entry 4517848

Structure parameters

• Formula: C25 H24 N2 O2 Pd
• Calculated formula: C25 H24 N2 O2 Pd
• SMILES: [Pd]123[O]4[C@H]5C[C@@H]([C@H]3C(CC(=O)N2c2c3n1cccc3ccc2)(C)C)[C@@H]4c1c5cccc1.[Pd]123[O]4[C@@H]5C[C@H]([C@@H]3C(CC(=O)N2c2c3n1cccc3ccc2)(C)C)[C@H]4c1c5cccc1
• Title of publication: Remote γ-C(sp3)‒H Alkylation of Aliphatic Carboxamides via an Unexpected Regiodetermining Pd Migration Process: Reaction Development and Mechanistic Study
• Authors of publication: Li, Ya; Zhang, Pan; Liu, Yue-Jin; Yu, Zhi-Xiang; Shi, Bing-Feng
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 8212 - 8222
• a: 9.3968 ± 0.0005 Å
• b: 9.484 ± 0.0005 Å
• c: 11.9025 ± 0.0006 Å
• α: 103.496 ± 0.005°
• β: 93.933 ± 0.004°
• γ: 90.76 ± 0.004°
• Cell volume: 1028.55 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0556
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No