Information card for entry 7157505

Structure parameters

• Formula: C16 H14 N2 O2
• Calculated formula: C16 H14 N2 O2
• SMILES: O=c1n(c(nc2c1cccc2)c1ccccc1)CCO
• Title of publication: Synthesis of quinazoin-4-ones through an acid ion exchange resin mediated cascade reaction.
• Authors of publication: Yang, Huiyong; Xu, Jun; Zhang, Yilan; He, Lei; Zhang, Pengfei; Li, Wanmei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4406 - 4414
• a: 4.9529 ± 0.0007 Å
• b: 11.1696 ± 0.0016 Å
• c: 13.2334 ± 0.0019 Å
• α: 112.623 ± 0.001°
• β: 99.49 ± 0.002°
• γ: 94.354 ± 0.002°
• Cell volume: 658.67 ± 0.16 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0702
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No