Information card for entry 7159120

Structure parameters

• Formula: C18 H15 F N2 O3 S
• Calculated formula: C18 H15 F N2 O3 S
• SMILES: S(C1=C(N(=O)=O)C(c2ccccc2)CC(=O)N1c1ccc(F)cc1)C
• Title of publication: NHC-catalyzed [3 + 3] cycloaddition of α-bromoenals with nitroketene aminals or nitroketene <i>N</i>,<i>S</i>-acetals: synthesis of nitro-containing dihydropyridin-2-ones.
• Authors of publication: Li, Yarui; Huang, Xiaoxia; Peng, Shiyong; Wang, Jian; Lang, Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 1399 - 1403
• a: 8.1791 ± 0.0001 Å
• b: 19.9839 ± 0.0003 Å
• c: 20.2957 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3317.34 ± 0.08 ų
• Cell temperature: 298.98 ± 0.1 K
• Ambient diffraction temperature: 298.98 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No