Information card for entry 7153598

Structure parameters

• Formula: C30 H22 N2 O2
• Calculated formula: C30 H22 N2 O2
• SMILES: n12c(nc3c(c2=O)cccc3)c2c(cc(cc2)C)c(c1c1ccc(OC)cc1)c1ccccc1
• Title of publication: Cross-coupling/annulations of quinazolones with alkynes for access to fused polycyclic heteroarenes under mild conditions.
• Authors of publication: Lu, Hui; Yang, Qin; Zhou, Yirong; Guo, Yanqin; Deng, Zhihong; Ding, Qiuping; Peng, Yiyuan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 758 - 764
• a: 13.242 ± 0.003 Å
• b: 13.337 ± 0.003 Å
• c: 16.05 ± 0.003 Å
• α: 67.201 ± 0.003°
• β: 81.584 ± 0.004°
• γ: 60.973 ± 0.003°
• Cell volume: 2281.8 ± 0.8 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: 0.0476
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No