Information card for entry 7120964

Structure parameters

• Formula: C16 H13 N S
• Calculated formula: C16 H13 N S
• SMILES: S=c1[nH]c2c(c(c1)c1ccccc1)cc(cc2)C
• Title of publication: Base-catalyzed thio-lactamization of 2-(1-arylvinyl)anilines with CS₂ for the synthesis of quinoline-2-thiones.
• Authors of publication: Wang, Tong-Lin; Liu, Xiao-Jun; Huo, Cong-De; Wang, Xi-Cun; Quan, Zheng-Jun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 499 - 502
• a: 9.8465 ± 0.0006 Å
• b: 10.1124 ± 0.0006 Å
• c: 26.1644 ± 0.0016 Å
• α: 90°
• β: 90.975 ± 0.004°
• γ: 90°
• Cell volume: 2604.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.227
• Weighted residual factors for all reflections included in the refinement: 0.2422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No