Information card for entry 4079236

Structure parameters

• Formula: C14 H22 Cl N O
• Calculated formula: C14 H22 Cl N O
• SMILES: [NH3+]C(Cc1ccccc1CCC(=O)C)(C)C.[Cl-]
• 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: 8.3839 ± 0.0003 Å
• b: 9.2671 ± 0.0004 Å
• c: 37.1174 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2883.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No