Information card for entry 4030696

Structure parameters

• Formula: C12 H13 Br F3 N O4 S
• Calculated formula: C12 H13 Br F3 N O4 S
• SMILES: Br[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1NS(=O)(=O)c1ccc(cc1)C(F)(F)F.Br[C@@H]1[C@H](O)C[C@H](O)[C@H]1NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• 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: 5.9416 ± 0.0005 Å
• b: 20.512 ± 0.0016 Å
• c: 12.1325 ± 0.0009 Å
• α: 90°
• β: 97.383 ± 0.002°
• γ: 90°
• Cell volume: 1466.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No