Information card for entry 4073153

Structure parameters

• Formula: C16 H19 Br N2 O2 Pd
• Calculated formula: C16 H19 Br N2 O2 Pd
• SMILES: [Pd]1(Br)([NH2][C@@H](Cc2c1cccc2)C(=O)OC)[n]1ccc(cc1)C
• 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: 8.2295 ± 0.0007 Å
• b: 9.2912 ± 0.0008 Å
• c: 11.3389 ± 0.0012 Å
• α: 90°
• β: 91.663 ± 0.002°
• γ: 90°
• Cell volume: 866.63 ± 0.14 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: 0.0381
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No