Information card for entry 7160188

Structure parameters

• Formula: C10.67 H9.33 N0.67 O0.67 Se0.33
• Calculated formula: C10.6667 H9.33333 N0.666667 O0.666667 Se0.333333
• Title of publication: Highly Selective Synthesis of Selenium-Containing (E)-N-Propenolquinazolinones via FeCl3-Mediated Cascade Reaction of Propargyl Quinazoline-4-yl Ethers with Diselenides
• Authors of publication: Peng, Yiyuan; Zhang, Xinqing; Yang, Qin; Zeng, Xiaofeng; Fu, Yang; Ding, Qiuping
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 12.5627 ± 0.0011 Å
• b: 14.7048 ± 0.0007 Å
• c: 14.8441 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2742.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No