Information card for entry 7230571

Structure parameters

• Formula: C11 H10 O3 S
• Calculated formula: C11 H10 O3 S
• Title of publication: Cs2CO3-promoted defluorination and functionalization of α-CF3 carbonyl compounds in the presence of N-, O-, and/or S-nucleophiles
• Authors of publication: Wu, Yue; Zhang, Bingbing; Zheng, Yinying; Wang, Yuheng; Lei, Xinsheng
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 29
• Pages of publication: 16019
• a: 16.254 ± 0.001 Å
• b: 5.0706 ± 0.0003 Å
• c: 12.3045 ± 0.0007 Å
• α: 90°
• β: 92.216 ± 0.002°
• γ: 90°
• Cell volume: 1013.35 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0274
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No