Information card for entry 7158753

Structure parameters

• Formula: C26 H32 N2 O4 S2
• Calculated formula: C26 H32 N2 O4 S2
• 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: 13.6854 ± 0.0003 Å
• b: 17.3409 ± 0.0003 Å
• c: 22.5373 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5348.49 ± 0.17 ų
• Cell temperature: 292.3 ± 0.2 K
• Ambient diffraction temperature: 292.3 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No