Information card for entry 7158752

Structure parameters

• Chemical name: 2
• Formula: C15 H14 F3 N O2 S
• Calculated formula: C15 H14 F3 N O2 S
• SMILES: s1c2c(C(=O)N(C2(O)C(F)(F)F)C(C)C)c2cc(ccc12)C
• 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: 9.0814 ± 0.0002 Å
• b: 8.8689 ± 0.0002 Å
• c: 19.9409 ± 0.0004 Å
• α: 90°
• β: 99.649 ± 0.002°
• γ: 90°
• Cell volume: 1583.36 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No