Information card for entry 4079233

Structure parameters

• Formula: C16 H21 N O5
• Calculated formula: C16 H21 N O5
• SMILES: C1CNC(=O)[C@H](Cc2cc(c(cc12)OC)OC)C(=O)OCC
• 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: 8.7385 ± 0.0009 Å
• b: 11.4473 ± 0.0012 Å
• c: 15.1957 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1520.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No