Information card for entry 4079234

Structure parameters

• Formula: C16 H21 N O3
• Calculated formula: C16 H21 N O3
• Title of publication: Reactivity toward CO of Eight-Membered Palladacycles Derived from the Insertion of Alkenes into the Pd‒C Bond of Cyclopalladated Primary Arylalkylamines of Pharmaceutical Interest. Synthesis of Tetrahydrobenzazocinones, Ortho-Functionalized Phenethylamines, Ureas, and an Isocyanate
• Authors of publication: García-López, José-Antonio; Oliva-Madrid, María-José; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6351
• a: 16.1586 ± 0.0008 Å
• b: 8.8804 ± 0.0004 Å
• c: 20.4565 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2935.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No