Information card for entry 7134028

Structure parameters

• Formula: C18 H16 Br F3 N2 O2 S
• Calculated formula: C18 H16 Br F3 N2 O2 S
• Title of publication: Visible light-induced cascade annulation of sulfoxonium ylides with azides for the synthesis of 2-trifluoromethyl indoles
• Authors of publication: Cui, Jia-Huan; Chen, Qian-Yu; Zhang, Jun; He, Yan; Li, Xingguang; Liu, Pei-Nian
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 16.5134 ± 0.0007 Å
• b: 8.0265 ± 0.0004 Å
• c: 16.5356 ± 0.0007 Å
• α: 90°
• β: 117.207 ± 0.002°
• γ: 90°
• Cell volume: 1949.22 ± 0.16 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0518
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No