Mossine Valeri V, Kelley Steven P, Mawhinney Thomas P
Department of Biochemistry, University of Missouri, Columbia, MO 65211, USA.
Department of Chemistry, University of Missouri, Columbia, MO 65211, USA.
Acta Crystallogr E Crystallogr Commun. 2020 Mar 17;76(Pt 4):557-561. doi: 10.1107/S2056989020003011. eCollection 2020 Apr 1.
The title compound, CHNOS, (), crystallizes in the monoclinic space group 2/. The mol-ecular conformation is nearly planar and features an intra-molecular chalcogen bond between the thio-phene S and the imine N atoms. Within the crystal, the strongest inter-actions between mol-ecules are the N-H⋯O hydrogen bonds, which organize them into inversion dimers. The dimers are linked through short C-H⋯N contacts and are stacked into layers propagating in the (001) plane. The crystal structure features π-π stacking between the pyridine aromatic ring and the azomethine double bond. The calculated energies of pairwise inter-molecular inter-actions within the stacks are considerably larger than those found for the inter-actions between the layers.
标题化合物CHNOS（）以单斜晶系空间群2/结晶。分子构象近乎平面，其特征是噻吩硫原子与亚胺氮原子之间存在分子内硫族元素键。在晶体中，分子间最强的相互作用是N-H⋯O氢键，这些氢键将它们组织成反演二聚体。二聚体通过短的C-H⋯N接触相连，并堆积成在（001）平面中传播的层。晶体结构的特征是吡啶芳香环与偶氮甲碱双键之间存在π-π堆积。堆积内成对分子间相互作用的计算能量明显大于层间相互作用的能量。
