Information card for entry 7109534

Structure parameters

• Formula: C21 H16 N2
• Calculated formula: C21 H16 N2
• SMILES: n1c(nc(c2cc(ccc12)C)c1ccccc1)c1ccccc1
• Title of publication: One-pot synthesis of quinazoline derivatives via [2+2+2] cascade annulation of diaryliodonium salts and two nitriles
• Authors of publication: Xiang Su; Chao Chen; Yong Wang; Junjie Chen; Zhenbang Lou; Ming Li
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6752
• a: 7.4635 ± 0.0011 Å
• b: 10.487 ± 0.003 Å
• c: 11.065 ± 0.002 Å
• α: 71.601 ± 0.018°
• β: 88.482 ± 0.015°
• γ: 72.077 ± 0.013°
• Cell volume: 779.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No