Abstract

The DFT computational studies, crystal structures and Hirshfeld surface analysis of (E)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepine (1) and (E)-4-(2-(2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (2) have been presented. The compounds crystallized in the monoclinic space group P21/c with 4 molecules in their unit cells each. The experimental and computed bond lengths and bond angles deviated from each other to some extent but also showed good agreement with each other in some cases. Hirshfeld surface analysis of the compounds provided further information about the structural properties of the compounds.

中文翻译：

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两种苯并[b][1,4]二氮杂卓衍生物的晶体结构、赫什菲尔德表面分析和计算研究

摘要

( E )-4-(2-氯苯乙烯基)-2,2-二甲基-2,3-二氢-1H-苯并[b][1,4]二氮杂卓的DFT计算研究、晶体结构和赫什菲尔德表面分析( 1 )和( E )-4-(2-(2,2-二甲基-2,3-二氢-1H-苯并[b][1,4]二氮杂-4-基)乙烯基)苯酚( 2 )有被提出。这些化合物在单斜空间群P 21/ c中结晶，每个晶胞中有 4 个分子。实验和计算的键长和键角彼此存在一定程度的偏差，但在某些情况下也表现出良好的一致性。化合物的赫什菲尔德表面分析提供了有关化合物结构特性的进一步信息。