Information card for entry 4303922

Structure parameters

• Formula: C27 H40 Cl N O2 Pd
• Calculated formula: C27 H40 Cl N O2 Pd
• SMILES: [Pd]123(Cl)[NH2][C@H](c4c(C(=C\C)/[C@]5([C@@H]([C]1(=[C]2(C35CC)CC)CC)CC)CC)cccc4)C(=O)OC
• Title of publication: Functionalization of Methyl (R)-Phenylglycinate Through Orthopalladation: C-Hal, C-O, C-N, and C-C Bond Coupling
• Authors of publication: Sonia Nieto; Palmira Arnau; Elena Serrano; Rafael Navarro; Tatiana Soler; Carlos Cativiela; Esteban P. Urriolabeitia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11963 - 11975
• a: 10.5851 ± 0.0003 Å
• b: 15.0369 ± 0.0005 Å
• c: 16.5503 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2634.26 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No