首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure and Hirshfeld surface analysis of 3-(cyclo­propyl­meth­oxy)-4-(di­fluoro­meth­oxy)-N-(pyridin-2-ylmeth­yl)benzamide
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Crystal structure and Hirshfeld surface analysis of 3-(cyclo­propyl­meth­oxy)-4-(di­fluoro­meth­oxy)-N-(pyridin-2-ylmeth­yl)benzamide

机译:3-(环丙基丙基甲基­氧基)-4-(二氟氟甲基­氧基)-N-(吡啶-2-基甲基­基)苯甲酰胺的晶体结构和Hirshfeld表面分析

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摘要

The title compound, C18H18F2N2O3, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. They differ essentially in the orientation of the pyridine ring with respect to the benzene ring; these two rings are inclined to each other by 53.3 (2)° in mol­ecule A and by 72.9 (2)° in mol­ecule B. The 3-(cyclo­propyl­meth­oxy) side chain has an extended conformation in both mol­ecules. The two mol­ecules are linked by a pair of C—H⋯O hydrogen bonds and two C—H⋯π inter­actions, forming an A–B unit. In the crystal, this unit is linked by N—H⋯O hydrogen bonds, forming a zigzag –A–B–A–B– chain along [001]. The chains are linked by C—H⋯N and C—H⋯F hydrogen bonds to form layers parallel to the ac plane. Finally, the layers are linked by a third C—H⋯π inter­action, forming a three-dimensional structure. The major contributions to the Hirshfeld surface are those due to H⋯H contacts (39.7%), followed by F⋯H/H⋯F contacts (19.2%).
机译:标题化合物C18H18F2N2O3在不对称单元中以两个独立的分子(A和B)结晶。它们在吡啶环相对于苯环的取向上本质上是不同的。这两个环在分子A中彼此倾斜53.3(2)°,在分子B中彼此倾斜72.9(2)°。3-(环丙基丙基甲氧基)侧链在两个分子中具有延伸的构象。这两个分子通过一对C–H hydrogenO氢键和两个C–H⋯π相互作用连接,从而形成一个A–B单元。在晶体中,该单元通过N-H⋯O氢键连接,沿着[001]形成锯齿形–AB–AB–B–链。链通过CHN和CHF氢键连接形成平行于ac平面的层。最后,各层之间通过第三CH-π相互作用相互连接,形成三维结构。对Hirshfeld表面的主要贡献是由于H⋯H接触(39.7%),其次是F⋯H / H⋯F接触(19.2%)。

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