Information card for entry 4035827

Structure parameters

• Formula: C16 H13 N3 O
• Calculated formula: C16 H13 N3 O
• SMILES: n12c(nc3c(c1=O)cccc3)c1n(ccc1c(c2)C)C
• Title of publication: Gold(III)-Catalyzed Selective Cyclization of Alkynyl Quinazolinone-Tethered Pyrroles: Synthesis of Fused Quinazolinone Scaffolds.
• Authors of publication: Wei, Lin-Su; He, Guo-Xue; Kong, Xiang-Fei; Pan, Cheng-Xue; Mo, Dong-Liang; Su, Gui-Fa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6719 - 6727
• a: 8.15 ± 0.002 Å
• b: 15.852 ± 0.004 Å
• c: 10.041 ± 0.003 Å
• α: 90°
• β: 99.101 ± 0.004°
• γ: 90°
• Cell volume: 1280.9 ± 0.6 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: 0.0517
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No