Information card for entry 4038806

Structure parameters

• Formula: C25 H18 F N O2 S
• Calculated formula: C25 H18 F N O2 S
• SMILES: s1c2c(C(=O)N(c3c(C2=O)cccc3)CCc2ccc(F)cc2)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: 13.6766 ± 0.0014 Å
• b: 12.8566 ± 0.0013 Å
• c: 11.474 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2017.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No