Information card for entry 7122561

Structure parameters

• Formula: C18 H18 N2 O3 S
• Calculated formula: C18 H18 N2 O3 S
• Title of publication: Catalytic asymmetric de novo construction of dihydroquinazolinone scaffolds via enantioselective decarboxylative [4+2] cycloadditions.
• Authors of publication: Lu, Yi-Nan; Lan, Jin-Ping; Mao, Yu-Jia; Wang, Ye-Xin; Mei, Guang-Jian; Shi, Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 96
• Pages of publication: 13527 - 13530
• a: 8.2292 ± 0.0012 Å
• b: 12.3415 ± 0.0018 Å
• c: 17.181 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1744.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No