Artheswari G, Maheshwaran V, Gautham N
CAS in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600 025, India.
Acta Crystallogr E Crystallogr Commun. 2019 Sep 20;75(Pt 10):1515-1518. doi: 10.1107/S2056989019012866. eCollection 2019 Oct 1.
The title compound, CHFNO, crystallizes with two independent mol-ecules ( and ) 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 mol-ecule and by 72.9 (2)° in mol-ecule . The 3-(cyclo-propyl-meth-oxy) side chain has an extended conformation in both mol-ecules. The two mol-ecules are linked by a pair of C-H⋯O hydrogen bonds and two C-H⋯π inter-actions, forming an - unit. In the crystal, this unit is linked by N-H⋯O hydrogen bonds, forming a zigzag ----- chain along [001]. The chains are linked by C-H⋯N and C-H⋯F hydrogen bonds to form layers parallel to the plane. Finally, the layers are linked by a third C-H⋯π inter-action, 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%).
标题化合物CHFNO在不对称单元中结晶出两个独立的分子(和)。它们在吡啶环相对于苯环的取向上基本不同;在分子中这两个环相互倾斜53.3(2)°,在分子中倾斜72.9(2)°。3-(环丙基甲氧基)侧链在两个分子中均呈伸展构象。这两个分子通过一对C-H⋯O氢键和两个C-H⋯π相互作用相连,形成一个-单元。在晶体中,该单元通过N-H⋯O氢键相连,沿[001]形成锯齿状-----链。这些链通过C-H⋯N和C-H⋯F氢键相连,形成平行于平面的层。最后,这些层通过第三次C-H⋯π相互作用相连,形成三维结构。对Hirshfeld表面的主要贡献来自H⋯H接触(39.7%),其次是F⋯H/H⋯F接触(19.2%)。