Information card for entry 7158750

Structure parameters

• Chemical name: 555
• Formula: C16 H16 F3 N O2 S
• Calculated formula: C16 H16 F3 N O2 S
• Title of publication: Sustainable access to benzothiophene derivatives bearing a trifluoromethyl group via a three-component domino reaction in water
• Authors of publication: Deng, Qingsong; Gu, Jun; Zhang, Huan; Zhang, Youlai; Meng, Xiangtai
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 11.9152 ± 0.0006 Å
• b: 13.5262 ± 0.0004 Å
• c: 10.7286 ± 0.0006 Å
• α: 90°
• β: 110.597 ± 0.006°
• γ: 90°
• Cell volume: 1618.57 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No