Information card for entry 4073154

Structure parameters

• Formula: C16 H21 F3 N2 O5 S
• Calculated formula: C16 H21 F3 N2 O5 S
• SMILES: O=C(OC)[C@H]1[NH+]=C(NC(C)(C)C)c2c(cccc2)C1.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: 9.5247 ± 0.0004 Å
• b: 10.0175 ± 0.0004 Å
• c: 9.8917 ± 0.0004 Å
• α: 90°
• β: 93.333 ± 0.002°
• γ: 90°
• Cell volume: 942.21 ± 0.07 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: 0.0267
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No