Information card for entry 1542409

Structure parameters

• Formula: C13 H7 F3 N2 O
• Calculated formula: C13 H7 F3 N2 O
• SMILES: n1c2c(cccc2c(=O)n2c1cccc2)C(F)(F)F
• Title of publication: Synthesis of Pyrido-Fused Quinazolinone Derivatives via Copper-Catalyzed Domino Reaction.
• Authors of publication: Liu, Meilin; Shu, Miaomiao; Yao, Chaochao; Yin, Guodong; Wang, Dunjia; Huang, Jinkun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 824 - 827
• a: 16.4147 ± 0.0015 Å
• b: 4.7888 ± 0.0006 Å
• c: 14.7033 ± 0.0014 Å
• α: 90°
• β: 109.132 ± 0.01°
• γ: 90°
• Cell volume: 1091.9 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No