Information card for entry 7241227

Structure parameters

• Chemical name: 111
• Formula: C22 H21 N O4 S
• Calculated formula: C22 H21 N O4 S
• Title of publication: Construction of benzothiophene fused pyrrolidone in water via a catalyst-free process and a mechanism study
• Authors of publication: Shen, Jinhui; Yu, Aimin; Zhang, Lei; Meng, Xiangtai
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 20
• Pages of publication: 6798 - 6803
• a: 8.7517 ± 0.0001 Å
• b: 11.7055 ± 0.0001 Å
• c: 19.7505 ± 0.0002 Å
• α: 90°
• β: 101.925 ± 0.001°
• γ: 90°
• Cell volume: 1979.64 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No