Information card for entry 4033733

Structure parameters

• Formula: C23 H18 I N3 O
• Calculated formula: C23 H18 I N3 O
• SMILES: [I-].O=C1n2[n+](c(cc2N(c2ccccc12)C)c1ccccc1)c1ccccc1
• Title of publication: Selenium-Catalyzed Oxidative C-H Amination of ( E)-3-(Arylamino)-2-styrylquinazolin-4(3 H)-ones: A Metal-Free Synthesis of 1,2-Diarylpyrazolo[5,1- b]quinazolin-9(1 H)-ones.
• Authors of publication: Zhang, Yetong; Shao, Yinlin; Gong, Julin; Zhu, Jianghe; Cheng, Tianxing; Chen, Jiuxi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2798 - 2807
• a: 16.99 ± 0.002 Å
• b: 7.8789 ± 0.001 Å
• c: 31.404 ± 0.005 Å
• α: 90°
• β: 105.229 ± 0.004°
• γ: 90°
• Cell volume: 4056.2 ± 1 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301.58 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No