Information card for entry 4066964

Structure parameters

• Formula: C19.33 H33.67 Cl1.67 N2 O2 Pd
• Calculated formula: C19.3333 H33.6667 Cl1.66667 N2 O2 Pd
• SMILES: [Pd]1(Cl)([NH2]C(Cc2c(CC1C(=O)OCC)cccc2)(C)C)[NH](CC)CC.C(Cl)Cl
• Title of publication: Eight-Membered Palladacycles Derived from the Insertion of Olefins into the Pd−C Bond of Ortho-Palladated Pharmaceuticals Phenethylamine and Phentermine. Synthesis of Stable Heck-Type Intermediates Containing Accessible β-Hydrogens and Its Use in the Synthesis of 2-Styrylphenethylamines, Tetrahydroisoquinolines, and Eight-Membered Cyclic Amidines†
• Authors of publication: Vicente, José; Saura-Llamas, Isabel; García-López, José-Antonio; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4320
• a: 11.1431 ± 0.0005 Å
• b: 18.3285 ± 0.0008 Å
• c: 18.4872 ± 0.0008 Å
• α: 60.82 ± 0.002°
• β: 88.523 ± 0.002°
• γ: 89.449 ± 0.002°
• Cell volume: 3295.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No