Information card for entry 7241231

Structure parameters

• Formula: C16 H19 N O2 S
• Calculated formula: C16 H19 N O2 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: 12.239 ± 0.005 Å
• b: 19.008 ± 0.007 Å
• c: 20.975 ± 0.008 Å
• α: 90°
• β: 100.52 ± 0.006°
• γ: 90°
• Cell volume: 4798 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.231
• Residual factor for significantly intense reflections: 0.1242
• Weighted residual factors for significantly intense reflections: 0.3124
• Weighted residual factors for all reflections included in the refinement: 0.3852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No