Information card for entry 1566280

Structure parameters

• Formula: C20 H14 N2 O S
• Calculated formula: C20 H14 N2 O S
• SMILES: S1c2c(N(c3c1cccc3)C)ccc(c2)c1onc2c1cccc2
• Title of publication: Practical synthesis of 3-aryl anthranils via an electrophilic aromatic substitution strategy
• Authors of publication: Gao, Yang; Yang, Simin; She, Minwei; Nie, Jianhong; Huo, Yanping; Chen, Qian; Li, Xianwei; Hu, Xiao-Qiang
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 15.662 ± 0.0004 Å
• b: 10.0274 ± 0.0002 Å
• c: 10.2923 ± 0.0003 Å
• α: 90°
• β: 104.545 ± 0.001°
• γ: 90°
• Cell volume: 1564.59 ± 0.07 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 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: 0.0575
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No