Information card for entry 7125950

Structure parameters

• Formula: C22 H16 O5 S
• Calculated formula: C22 H16 O5 S
• Title of publication: Synthesis of tetrasubstituted thiophenes via a [3+2] cascade cyclization reaction of pyridinium 1,4-zwitterionic thiolates and activated allenes.
• Authors of publication: Zhai, Shengxian; Zhang, Xinping; Cheng, Bin; Li, Hui; Li, Yuntong; He, Yixuan; Li, Yun; Wang, Taimin; Zhai, Hongbin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 20
• Pages of publication: 3085 - 3088
• a: 18.903 ± 0.004 Å
• b: 7.1434 ± 0.0016 Å
• c: 14.656 ± 0.003 Å
• α: 90°
• β: 100.898 ± 0.004°
• γ: 90°
• Cell volume: 1943.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1075
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2272
• Weighted residual factors for all reflections included in the refinement: 0.2553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No