Information card for entry 4038802

Structure parameters

• Chemical name: 11111
• Formula: C23 H19 N O3 S
• Calculated formula: C23 H19 N O3 S
• Title of publication: Construction of Benzothiophene or Benzothiopheno[2,3-<i>e</i>]azepinedione Derivatives via Three-Component Domino or One-Pot Sequences.
• Authors of publication: Deng, Qingsong; Yu, Aimin; Zhou, Jie; Cao, Qin; Meng, Xiangtai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12270 - 12283
• a: 17.59534 ± 0.00017 Å
• b: 10.30762 ± 0.00009 Å
• c: 22.2729 ± 0.0002 Å
• α: 90°
• β: 106.229 ± 0.001°
• γ: 90°
• Cell volume: 3878.58 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No