Information card for entry 4038642

Structure parameters

• Formula: C27 H23 Cl N4
• Calculated formula: C27 H23 Cl N4
• SMILES: Clc1cc2c(n3c(c4ccc(cc4)C#N)cnc3/C2=N\C23CC4CC(C3)CC(C2)C4)cc1
• Title of publication: C(sp2)-H Functionalization of Imidazole at C2 and C4-Position via Palladium-Catalyzed Isocyanide Insertion Leading to Indeno[1,2-d]imidazole and Imidazo[1,2-a]indole Derivatives.
• Authors of publication: Ren, Zhi-Lin; Cai, Shuang; Liu, Ying-Ying; Xie, Yin-Qing; Yuan, Ding; Lei, Min; He, Ping; Wang, Long
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.9037 ± 0.0003 Å
• b: 10.4256 ± 0.0004 Å
• c: 15.9906 ± 0.0007 Å
• α: 75.052 ± 0.002°
• β: 81.967 ± 0.002°
• γ: 79.048 ± 0.002°
• Cell volume: 1086.72 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0607
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No