Information card for entry 7241230

Structure parameters

• Formula: C22 H21 N O6 S
• Calculated formula: C22 H21 N O6 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: 9.5153 ± 0.001 Å
• b: 17.8775 ± 0.0017 Å
• c: 24.2427 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4123.9 ± 0.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No