The role of different intermolecular interactions in the crystal structures of halogen‐substituted indoles which are fused with six‐membered or seven‐membered cyclic rings is investigated here. Several crystal structures show isostructural characteristics due to the presence of similar supramolecular motifs. In the absence of any strong hydrogen bonds, the molecular packing of reported structures is primarily stabilized by the presence of non‐classical N—H…π and C—H…π interactions in addition to C—H…X (X = F/Cl/Br) interactions. The nature and energetics of primary and secondary dimeric motifs are partitioned into the electrostatics, polarization, dispersion and exchange–repulsion components using the PIXEL method. Short and directional N—H…π interactions are further explored by a topological analysis of the electron density based on quantum theory of atoms in molecules.

中文翻译：

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卤素取代的吲哚衍生物的晶体堆积的异同。

本文研究了不同分子间相互作用在与六元或七元环稠合的卤素取代的吲哚的晶体结构中的作用。由于相似的超分子基序的存在，几种晶体结构显示出同构特征。在没有任何强氢键的情况下，报告的结构的分子堆积主要是通过除了CH- X（X之外，还存在非经典的NH-π和CH-π相互作用来稳定的= F / Cl / Br）相互作用。使用PIXEL方法将主要和次要二聚体基元的性质和能量分为静电，极化，色散和交换排斥成分。基于分子中原子的量子理论，通过对电子密度的拓扑分析，进一步探索了短时和方向性的N-H…π相互作用。