Information card for entry 7159574

Structure parameters

• Formula: C24 H22 N4 O
• Calculated formula: C24 H22 N4 O
• SMILES: CCCc1nn(c2c1nc1n(/C(=C\c3ccccc3)c3cc(ccc13)C)c2=O)C
• 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: 9.81 ± 0.007 Å
• b: 10.948 ± 0.008 Å
• c: 11.015 ± 0.008 Å
• α: 61.711 ± 0.008°
• β: 82.606 ± 0.009°
• γ: 76.072 ± 0.009°
• Cell volume: 1010.9 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.142
• 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: No
• Has Fobs: No