Information card for entry 4303926

Structure parameters

• Formula: C30 H34 Cl N O15 Pd
• Calculated formula: C30 H34 Cl N O15 Pd
• SMILES: [Pd]12(Cl)[NH2][C@H](c3c(C1(C(=O)OC)C1(C(=[O]2)OC)C(=C(C(=C1C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)cccc3)C(=O)OC.CC(=O)C
• 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: 8.9959 ± 0.0004 Å
• b: 17.6807 ± 0.0006 Å
• c: 21.2851 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3385.5 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0422
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No