Information card for entry 7123422

Structure parameters

• Chemical name: 3a,5,8-trimethyl-1-phenyl-3,3a-dihydrothieno[3,4-c]quinolin-4(5H)-one
• Formula: C20 H19 N O S
• Calculated formula: C20 H19 N O S
• Title of publication: Metal-Free Oxidative [2+2+1] Heteroannulation of 1,7-Enynes with Thiocyanates toward Thieno[3,4-c]quinolin-4(5H)-ones
• Authors of publication: Yu, Jiang-Xi; Niu, Shijie; Hu, Ming; Xiang, Jiannan; Li, Jin-Heng
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.2921 ± 0.0015 Å
• b: 13.3688 ± 0.0017 Å
• c: 10.0405 ± 0.0012 Å
• α: 90°
• β: 101.103 ± 0.002°
• γ: 90°
• Cell volume: 1619.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No