Information card for entry 7159573

Structure parameters

• Formula: C26 H18 N2 O
• Calculated formula: C26 H18 N2 O
• SMILES: COc1cccc(c1)/C=C1/N2c3cccc4c3c(N=C2c2c1cccc2)ccc4
• Title of publication: Synthesis of pyrimidine-fused skeletons through copper-catalyzed consecutive Sonogashira coupling and aminocyclization.
• Authors of publication: He, Heng; Liu, Jian-Quan; Wang, Xiang-Shan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 39
• Pages of publication: 7886 - 7890
• a: 11.023 ± 0.004 Å
• b: 14.004 ± 0.006 Å
• c: 13.233 ± 0.005 Å
• α: 90°
• β: 114.61°
• γ: 90°
• Cell volume: 1857.2 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No