Information card for entry 1561311

Structure parameters

• Formula: C17 H12 Br F2 N O2
• Calculated formula: C17 H12 Br F2 N O2
• SMILES: BrCC(Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)(F)F
• Title of publication: Difluorination of α-(Bromomethyl)styrenes via I(I)/I(III) Catalysis: Facile Access to Electrophilic Linchpins for Drug Discovery
• Authors of publication: Häfliger, Joel; Livingstone, Keith; Daniliuc, Constantin; Gilmour, Ryan
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 4.7731 ± 0.0008 Å
• b: 11.3543 ± 0.0017 Å
• c: 14.65 ± 0.002 Å
• α: 67.712 ± 0.005°
• β: 85.665 ± 0.005°
• γ: 88.114 ± 0.006°
• Cell volume: 732.53 ± 0.19 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No