Information card for entry 4082520

Structure parameters

• Formula: C21 H24 F3 N O5 S
• Calculated formula: C21 H24 F3 N O5 S
• SMILES: c1(c(cccc1)CC([NH3+])(C)C)/C(=C(\C(=O)O)c1ccccc1)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Reactivity of Eight-Membered Palladacycles Arising from Monoinsertion of Alkynes into the Pd‒C bond of Ortho-Palladated Phenethylamines toward Unsaturated Molecules. Synthesis of Dihydro-3-Benzazocinones, N7-amino Acids, N7-amino Esters, and 3-Benzazepines
• Authors of publication: Oliva-Madrid, María-José; Garc\?ía-López, José-Antonio; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 19
• a: 12.8765 ± 0.0013 Å
• b: 14.3057 ± 0.0014 Å
• c: 24.212 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4460 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0979
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No