Information card for entry 4064052

Structure parameters

• Formula: C31 H40 F3 N3 O5 Pd S
• Calculated formula: C31 H34 F3 N3 O5 Pd S
• SMILES: [Pd]12([n]3c(c4[n]1ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)[O]=C(Cc1c2cccc1)NC.CC(C)=O.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Synthesis and Reactivity of Ortho-Palladated Phenylacetamides. Intramolecular C−N vs C−O Reductive Coupling after CO or XyNC Insertion into the Pd−C Bond. Synthesis of Isoquinoline- and Isocoumarin-Based Heterocycles
• Authors of publication: Vicente, José; González-Herrero, Pablo; Frutos-Pedreño, Roberto; Chicote, María-Teresa; Jones, Peter G.; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1079
• a: 10.2621 ± 0.0005 Å
• b: 13.5328 ± 0.0007 Å
• c: 14.1804 ± 0.0007 Å
• α: 63.95 ± 0.002°
• β: 71.051 ± 0.002°
• γ: 72.364 ± 0.002°
• Cell volume: 1643.29 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No