Information card for entry 7112069

Structure parameters

• Formula: C21 H19 F3 N2 O3
• Calculated formula: C21 H19 F3 N2 O3
• SMILES: C(=O)([C@H](Cc1c2ccccc2[nH]c1c1ccc(cc1)C(F)(F)F)NC(=O)C)OC
• Title of publication: A mild and selective Pd-mediated methodology for the synthesis of highly fluorescent 2-arylated tryptophans and tryptophan-containing peptides: a catalytic role for Pd0 nanoparticles?
• Authors of publication: Thomas J. Williams; Alan J. Reay; Adrian C. Whitwood; Ian J. S. Fairlamb
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3052
• a: 8.7492 ± 0.0003 Å
• b: 9.0043 ± 0.0003 Å
• c: 24.1842 ± 0.0007 Å
• α: 90°
• β: 98.9 ± 0.003°
• γ: 90°
• Cell volume: 1882.3 ± 0.11 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No