Information card for entry 4030691

Structure parameters

• Formula: C15 H13 Br F3 N O2 S
• Calculated formula: C15 H13 Br F3 N O2 S
• SMILES: BrCC(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c1ccccc1
• Title of publication: Catalyst-free and metal-free electrophilic bromoamidation of unactivated olefins using the N-bromosuccinimide/sulfonamide protocol.
• Authors of publication: Yu, Wesley Zongrong; Chen, Feng; Cheng, Yi An; Yeung, Ying-Yeung
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2815 - 2821
• a: 10.986 ± 0.0009 Å
• b: 11.1385 ± 0.0009 Å
• c: 14.9183 ± 0.0012 Å
• α: 110.909 ± 0.003°
• β: 105.303 ± 0.003°
• γ: 98.68 ± 0.003°
• Cell volume: 1582.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No