首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >Ethyl 7-oxo-7H-benzodeimidazo51-aiso­quinoline-11-carboxyl­ate–tri­fluoro­acetic acid (1/1)
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Ethyl 7-oxo-7H-benzodeimidazo51-aiso­quinoline-11-carboxyl­ate–tri­fluoro­acetic acid (1/1)

机译:7-氧代-7H-苯并de咪唑并51-a异喹啉-11-羧酸乙酯-三氟氟乙酸乙酯(1/1)

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摘要

The structure of the title tri­fluoro­acetic acid adduct, C17H12N2O3·C2HF3O2, contains a tri­fluoro­acetic acid mol­ecule hydrogen bonded to the imine N atom of the imidazole ring of a nearly planar four-fused-ring system (r.m.s. deviatiation = 0.013 Å). The carb­oxy­lic acid group of the triflouro­acetic acid mol­ecule is twisted with respect to the mean plane of the four-fused-ring sytem by 75.9 (2)°. A short intra­molecular C—H⋯O hydrogen bond occurs. In the crystal, the adduct mol­ecules are arranged into stacks along the b axis via π–π inter­actions between imidazole rings and between imidazole and one of the benzene rings [centroid–centroid distances 3.352 (2) and 3.485 (2) Å, respectively]. Molecules are linked via C—H⋯O hydrogen bonds, forming an alternating polymeric head-to-head/tail-to-tail stepped chain approximately along the a-axis direction and tilted on an axis bisecting the b and c axes.
机译:标题三氟氟乙酸加合物C17H12N2O3·C2HF3O2的结构包含键合在几乎为平面的四稠环系统的咪唑环的亚胺N原子上的三氟乙酸分子氢(r.m.s.失配= 0.013Å)。三氟乙酸分子的碳氧烷基相对于四环系统的平均平面扭曲了75.9(2)°。发生短分子内CHH = O氢键。在晶体中,加合物分子通过咪唑环之间以及咪唑与苯环之一之间的π-π相互作用沿b轴排列成堆栈[质心-质心距离分别为3.352(2)和3.485(2)Å] 。分子通过CHHO氢键连接,形成大约沿a轴方向交替的聚合物头对头/尾对尾的阶梯式链,并在将b和c轴平分的轴上倾斜。

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