Information card for entry 7243064

Structure parameters

• Formula: C22 H15 Cl N2 O2
• Calculated formula: C22 H15 Cl N2 O2
• SMILES: Clc1ccc(c2nc(C(=O)c3ccccc3)c3cccc(OC)c3n2)cc1
• 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: 14.02 ± 0.004 Å
• b: 8.187 ± 0.002 Å
• c: 15.972 ± 0.004 Å
• α: 90°
• β: 104.692 ± 0.008°
• γ: 90°
• Cell volume: 1773.4 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No