Information card for entry 4033732

Structure parameters

• Formula: C22 H15 N3 O
• Calculated formula: C22 H15 N3 O
• SMILES: O=C1N2N(C(=CC2=Nc2ccccc12)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: 10.0953 ± 0.0011 Å
• b: 9.8179 ± 0.001 Å
• c: 17.3039 ± 0.0018 Å
• α: 90°
• β: 103.462 ± 0.002°
• γ: 90°
• Cell volume: 1667.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1056
• 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