Information card for entry 1552166

Structure parameters

• Formula: C16 H13 Br2 Cl N2 O3
• Calculated formula: C16 H13 Br2 Cl N2 O3
• SMILES: Brc1c(C[C@H](NC(=O)c2ncccc2)C(=O)OC)c(Br)cc(Cl)c1
• Title of publication: Pd-Catalyzed Site-Selective C(sp2)‒H Radical Acylation of Phenylalanine Containing Peptides with Aldehydes
• Authors of publication: Correa, Arkaitz; San Segundo, Marcos
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.22428 ± 0.00016 Å
• b: 13.92307 ± 0.00019 Å
• c: 8.40898 ± 0.00016 Å
• α: 90°
• β: 115.927 ± 0.002°
• γ: 90°
• Cell volume: 865.98 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0301
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No