Information card for entry 7156123

Structure parameters

• Formula: C13 H9 F3 O4 S
• Calculated formula: C13 H9 F3 O4 S
• SMILES: s1c(c(c2cc(ccc12)C(F)(F)F)C(=O)OC)C(=O)OC
• Title of publication: Air promoted annulation of thiophenols with alkynes leading to benzothiophenes.
• Authors of publication: Wang, Yajun; Wu, Rui; Zhao, Shijun; Quan, Zhengjun; Su, Yingpeng; Huo, Congde
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 1667 - 1671
• a: 13.1925 ± 0.0012 Å
• b: 13.3019 ± 0.0012 Å
• c: 7.7183 ± 0.0007 Å
• α: 90°
• β: 100.757 ± 0.001°
• γ: 90°
• Cell volume: 1330.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No