Information card for entry 7243063

Structure parameters

• Formula: C21 H18 N2 O2 S
• Calculated formula: C21 H18 N2 O2 S
• Title of publication: Photoredox synthesis of functionalized quinazolines via copper-catalyzed aerobic oxidative Csp2‒H annulation of amidines with terminal alkynes
• Authors of publication: Charpe, Vaibhav Pramod; Ragupathi, Ayyakkannu; Sagadevan, Arunachalam; Hwang, Kuo Chu
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 14
• Pages of publication: 5024 - 5030
• a: 9.3403 ± 0.0006 Å
• b: 17.0872 ± 0.0009 Å
• c: 10.882 ± 0.0007 Å
• α: 90°
• β: 106.207 ± 0.003°
• γ: 90°
• Cell volume: 1667.74 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No