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首页> 外文期刊>Journal of chemical crystallography >Quantitative Evaluation of C–H…O and C–H…π Intermolecular Interactions in Ethyl-3-benzyl-1-methyl-2-oxoindoline-3-carboxylate and 3-Methyl-but-2-en-1-yl-1,3-dimethyl-2-oxoindoline-3-carboxylate: Insights from PIXEL and Hirshfeld Analysis
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Quantitative Evaluation of C–H…O and C–H…π Intermolecular Interactions in Ethyl-3-benzyl-1-methyl-2-oxoindoline-3-carboxylate and 3-Methyl-but-2-en-1-yl-1,3-dimethyl-2-oxoindoline-3-carboxylate: Insights from PIXEL and Hirshfeld Analysis

机译：-3-乙基-1-苄基-1-甲基-2-氧代吲哚啉-3-羧酸乙酯和3-甲基-丁-2-烯-1-基-1的C–H…O和C–H…π分子间相互作用的定量评估，3-二甲基-2-氧代吲哚啉-3-羧酸酯：来自PIXEL和Hirshfeld分析的见解

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摘要

The X-ray crystallographic structures of two biologically active molecules, namely (±)-ethyl-3-benzyl-1-methyl-2-oxoindoline-3-carboxylate (I) and (±)-3-methylbut-2-en-1-yl-1,3-dimethyl-2-oxoindoline-3-carboxylate (II) have been investigated based on the molecular conformation and supramolecular packing of the molecules in the solid state. These two structures assemble via C–H…O=C and C–H…π intermolecular interactions which contribute towards the stability of the crystal packing. In order to gain quantitative insights into the nature of non-covalent interaction between different molecules the interaction energy of the molecular pairs obtained after analysis of the crystal structures for both the molecules has been performed by using the PIXEL approach along with high level DFT?Disp calculations. Hirshfeld surface analysis and the associated fingerprint plots provide rapid quantitative insight into the intermolecular interactions in molecular solids. This article provides support to the fact that every molecule can be explored in detail for an understanding of its solid state structure via experimental and computational tools in crystal engineering.
机译：两种生物活性分子的X射线晶体学结构，即（±）-乙基-3-苄基-1-甲基-2-氧代吲哚啉-3-羧酸盐（I）和（±）-3-甲基丁-2-烯-基于固态分子的分子构象和超分子堆积，对1-yl-1,3-二甲基-2-氧代吲哚啉-3-羧酸酯（II）进行了研究。这两个结构通过C–H…O = C和C–H…π分子间相互作用而组装，这有助于晶体堆积的稳定性。为了获得对不同分子之间非共价相互作用的本质的定量见解，已经通过使用PIXEL方法和高水平DFT？Disp对两种分子的晶体结构进行分析后获得了分子对的相互作用能。计算。 Hirshfeld表面分析和相关的指纹图可提供对分子固体中分子间相互作用的快速定量分析。本文支持以下事实：可以通过晶体工程中的实验和计算工具来详细探索每个分子，以了解其固态结构。

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