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Structural and Non‐Covalent Interactions Study of 2‐Pyridone Based Flexible Unsymmetrical Dimer
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2019-12-03 , DOI: 10.1002/crat.201900136
Ved P. Singh 1 , Jayanta Dowarah 1 , Lalhruaizela 1 , David K. Geiger 2
Affiliation  

Non‐covalent weak interactions play a vital role in the stabilization of solid‐state structures. This manuscript describes the X‐ray crystallographic study of 4,6‐dimethyl‐2‐oxo‐1‐(3‐(p‐tolyloxy)propyl)‐1,2‐dihydropyridine‐3‐carbonitrile, an unsymmetrical fleximer. One aromatic ring and a heterocyclic ring (pyridone) are linked through trimethylene linker in this compound. The non‐covalent interactions observed in the solid state are studied using Hirshfeld surface and fingerprint analyses. The molecular solid is stabilized by C─H─O, C─H…N, C─H─л, and л─л interactions. Interaction energies for the most significant nonbonded contacts were calculated using CrystalExplorer17.

中文翻译:

基于2-吡啶酮的柔性不对称二聚体的结构和非共价相互作用研究

非共价弱相互作用在固态结构的稳定中起着至关重要的作用。该手稿描述了4,6-二甲基-2-氧代-1-(3-(甲苯甲氧基)丙基)-3-二氢吡啶-3-腈的X射线晶体学研究,这是一种不对称的挠曲剂。在该化合物中,一个芳环和一个杂环(吡啶酮)通过三亚甲基连接基连接。使用Hirshfeld表面和指纹分析研究了固态中观察到的非共价相互作用。分子固体通过C-H-O,C-H…N,CH-H-л和л-л相互作用而稳定。使用CrystalExplorer17计算了最重要的非键接触的相互作用能。
更新日期:2020-01-07
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