Information card for entry 7218304

Structure parameters

• Formula: C14 H11 F N2
• Calculated formula: C14 H11 F N2
• SMILES: c1cc(ccc1C1=Nc2c(CN1)cccc2)F
• Title of publication: Copper-Catalyzed Intermoleculae Cyclization of Nitriles and 2-Aminobenzylamine for 3,4-Dihydroquinazolines and Quinazolines Synthesis via Cascade Coupling and Aerobic Oxidation
• Authors of publication: Li, Cheng; An, Shujuan; Zhu, Yuelu; Zhang, Jin; Kang, Yifan; Liu, Ping; Wang, Yao-Yu; Li, Jianli
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 10.145 ± 0.006 Å
• b: 9.004 ± 0.005 Å
• c: 25.125 ± 0.015 Å
• α: 90°
• β: 100.322 ± 0.01°
• γ: 90°
• Cell volume: 2258 ± 2 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: 0.125
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2388
• Weighted residual factors for all reflections included in the refinement: 0.292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No