Information card for entry 4030695

Structure parameters

• Formula: C16 H15 Br F3 N O3 S
• Calculated formula: C16 H15 Br F3 N O3 S
• SMILES: BrCC(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c1ccc(OC)cc1
• 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: 8.112 ± 0.003 Å
• b: 10.284 ± 0.004 Å
• c: 11.166 ± 0.004 Å
• α: 82.569 ± 0.006°
• β: 72.55 ± 0.006°
• γ: 70.601 ± 0.006°
• Cell volume: 837.7 ± 0.5 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: 0.026
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No