Information card for entry 7103941

Structure parameters

• Chemical name: ((9-methylene-5,6-dihydro-10,10-dimethoxycarbonyl-benzo(f) pyrrolidino(2,1-a)isoquinoline-5-methyl)Pd(PPh3)I), C40H37NO4IPPd
• Formula: C40.5 H38 Cl I N O4 P Pd
• Calculated formula: C40.5 H37 Cl I N O4 P Pd
• Title of publication: Unexpected isolation, and structural characterization, of a β-hydrogen-containing σ-alkylpalladium halide complex in the course of an intramolecular Heck reaction. Synthesis of polycyclic isoquinoline derivatives
• Authors of publication: Clique, Blandine; Fabritius, Charles-Henry; Couturier, Cédric; Monteiro, Nuno; Balme, Geneviève
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 2
• Pages of publication: 272 - 273
• a: 11.291 ± 0.002 Å
• b: 12.161 ± 0.002 Å
• c: 15.324 ± 0.003 Å
• α: 86.99 ± 0.03°
• β: 78.04 ± 0.03°
• γ: 68.6 ± 0.03°
• Cell volume: 1915.8 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No