Information card for entry 7158210

Structure parameters

• Formula: C2.69 H1.85 N0 O0.15 S0.15
• Calculated formula: C2.69231 H1.84615 O0.153846 S0.153846
• Title of publication: Electrooxidative double C-H/C-H coupling of phenols with 3-phenylbenzothiophenes: facile access to benzothiophene derivatives.
• Authors of publication: Yue, Yuanyuan; Chao, Junli; Wang, Zhiyue; Yang, Yan; Ye, Yaqing; Sun, Chunying; Guo, Xiaohui; Liu, Jianming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 33
• Pages of publication: 7156 - 7160
• a: 10.2144 ± 0.0002 Å
• b: 15.935 ± 0.0005 Å
• c: 17.0604 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2776.86 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.281
• Weighted residual factors for all reflections included in the refinement: 0.2921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No