Information card for entry 7153686

Structure parameters

• Formula: C17 H18 N2 O
• Calculated formula: C17 H18 N2 O
• SMILES: C1(c2ccc(cc2)C(C)C)Nc2c(C(=O)N1)cccc2
• Title of publication: Base mediated synthesis of 2-aryl-2,3-dihydroquinazolin-4(1H)-ones from 2-aminobenzonitriles and aromatic aldehydes in water.
• Authors of publication: Wu, Xiao-Feng; Oschatz, Stefan; Block, Axel; Spannenberg, Anke; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 1865 - 1870
• a: 13.7868 ± 0.0003 Å
• b: 9.5016 ± 0.0002 Å
• c: 10.9971 ± 0.0003 Å
• α: 90°
• β: 104.522 ± 0.001°
• γ: 90°
• Cell volume: 1394.56 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No