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()-苯并[] [1,3]二氧杂环戊烯-5-甲醛肟的合成、晶体结构及 Hirshfeld 表面分析

Synthesis, crystal structure and Hirshfeld surface analysis of ()-benzo[][1,3]dioxole-5-carbaldehyde oxime.

作者信息

Radhakrishnan Rengaraj, Mustaphi Nour El Hoda, Sebbar Nada Kheira, Mague Joel T, Thiruvalluvar Aravazhi Amalan

机构信息

P. G. & Research Department of Physics, Jamal Mohamed College (Autonomous), (affiliated to Bharathidasan University), Tiruchirappalli 620 020, Tamilnadu, India.

Laboratoire Chimie Organique Catalyse et Environnement, Faculté des Sciences, Kenitra, Morocco.

出版信息

Acta Crystallogr E Crystallogr Commun. 2023 May 16;79(Pt 6):545-548. doi: 10.1107/S2056989023004139. eCollection 2023 May 1.

Abstract

The asymmetric unit of the title mol-ecule, CHNO, consists of two mol-ecules differing slightly in conformation and in their inter-molecular inter-actions in the solid. The dihedral angle between the benzene and dioxolane rings is 0.20 (7)° in one mol-ecule and 0.31 (7)° in the other. In the crystal, the two mol-ecules are linked into dimers through pairwise O-H⋯N hydrogen bonds, with these units being formed into stacks by two different sets of aromatic π-stacking inter-actions. The stacks are connected by C-H⋯O hydrogen bonds. A Hirshfeld surface analysis indicates that the most significant contacts in the crystal packing are H⋯O/O⋯H (36.7%), H⋯H (32.2%) and C⋯H/H⋯C (12.7%).

摘要

标题分子CHNO的不对称单元由两个分子组成,这两个分子在构象以及在固体中的分子间相互作用方面略有不同。在一个分子中,苯环与二氧戊环之间的二面角为0.20 (7)°,在另一个分子中为0.31 (7)°。在晶体中,这两个分子通过成对的O—H⋯N氢键连接成二聚体,这些单元通过两组不同的芳香π-堆积相互作用形成堆积。这些堆积通过C—H⋯O氢键相连。 Hirshfeld表面分析表明,晶体堆积中最主要的接触是H⋯O/O⋯H(36.7%)、H⋯H(32.2%)和C⋯H/H⋯C(12.7%)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d1de/10242747/9e26756d160a/e-79-00545-fig1.jpg

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