Information card for entry 4073155

Structure parameters

• Formula: C20 H21 F3 N2 O5 S
• Calculated formula: C20 H21 F3 N2 O5 S
• SMILES: N(c1c(cccc1C)C)C1=[NH+][C@@H](Cc2c1cccc2)C(=O)OC.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Ortho Palladation and Functionalization ofl-Phenylalanine Methyl Ester†
• Authors of publication: Vicente, José; Saura-Llamas, Isabel; García-López, José-Antonio; Calmuschi-Cula, Beatrice; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 2768
• a: 9.3942 ± 0.0007 Å
• b: 11.5392 ± 0.0009 Å
• c: 10.2024 ± 0.0008 Å
• α: 90°
• β: 99.789 ± 0.002°
• γ: 90°
• Cell volume: 1089.85 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No