Information card for entry 7158968

Structure parameters

• Formula: C20 H18 N2 O S
• Calculated formula: C20 H18 N2 O S
• SMILES: S1c2c(C3(N(CCc4c5c([nH]c34)cccc5)C)C1=O)cc(cc2)C
• Title of publication: Switchable C2/C3 positional selectivity of thioisatins in a three-component domino reaction: combined computational and experimental studies
• Authors of publication: Liu, Baolin; Deng, Qingsong; Zhang, Lei; Meng, Xiangtai
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 13.5789 ± 0.0002 Å
• b: 7.1947 ± 0.0001 Å
• c: 18.2456 ± 0.0003 Å
• α: 90°
• β: 106.301 ± 0.002°
• γ: 90°
• Cell volume: 1710.87 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0402
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No