Information card for entry 4038804

Structure parameters

• Formula: C24 H17 N O3 S
• Calculated formula: C24 H17 N O3 S
• SMILES: s1c2c(C(=O)N(c3c(C2=O)cccc3)c2c(OC)cccc2)c2cc(ccc12)C
• 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: 9.6034 ± 0.0002 Å
• b: 10.0317 ± 0.0002 Å
• c: 12.4075 ± 0.0002 Å
• α: 99.201 ± 0.002°
• β: 111.404 ± 0.002°
• γ: 102.937 ± 0.002°
• Cell volume: 1045.48 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No