首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of 4-(2-meth­oxy­phen­yl)-3-methyl-1-phenyl-6-tri­fluoro­methyl-1H-pyrazolo­34-bpyridin-5-yl(thio­phen-2-yl)methanone
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Crystal structure of 4-(2-meth­oxy­phen­yl)-3-methyl-1-phenyl-6-tri­fluoro­methyl-1H-pyrazolo­34-bpyridin-5-yl(thio­phen-2-yl)methanone

机译:4-(2-甲氧基氧基苯基)-3-甲基-1-苯基-6-三氟甲基-1H-吡唑并34-b吡啶-5-基(噻吩-2-基)甲酮的晶体结构

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摘要

The title compound, C26H18F3N3O2S, a 2-meth­oxy-substituted derivative, is closely related to its 4-methyl- and 4-chloro-substituted analogues and yet displays no structural relationships with them. The thio­phene ring is disorder free and the –CF3 group exhibits disorder, respectively, in contrast and similar to that observed in the 4-methyl- and 4-chloro-substituted derivatives. The torsion angle which defines the twist of the thio­phene ring is −69.6 (2)° (gauche) in the title compound, whereas it is anti­clinal in the 4-methyl- and 4-chloro-substituted derivatives, with respective values of 99.9 (2) and 99.3 (2)°. The absence of disorder in the thio­phene ring facilitates one of its ring C atoms to participate in the lone inter­molecular C—H⋯O hydrogen bond present in the crystal, leading to a characteristic C(5) chain graph-set motif linking mol­ecules related through glides along [010]. An intra­moleculr C—H⋯N hydrogen bond also occurs.
机译:标题化合物C26H18F3N3O2S,一种2-甲基­氧基取代的衍生物,与其4-甲基和4-氯取代的类似物密切相关,但与它们没有任何结构关系。与4-甲基-和4-氯取代的衍生物相比,噻吩环是无序的,–CF3基团分别显示无序。在标题化合物中,定义噻吩环的扭转的扭转角为-69.6°(2)°(gauche),而在4-甲基和4-氯取代的衍生物中,扭转角为斜向,各自的值为99.9°( 2)和99.3(2)°。噻吩环中不存在无序状态,有利于其环C原子之一参与晶体中存在的孤分子间C-H⋯O氢键,从而形成特征性的C(5)链图集基序连接通过沿着[010]滑动。还发生分子内CHN氢键。

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