2-[4-（2-甲基-丙基）苯基]- n '-[(1Z)-1-（硫代-苯基）乙基]丙烷酰肼的晶体结构、Hirshfeld表面分析和DFT研究。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-01 DOI:10.1107/S2056989025003329

Sarayu Jayadevan , K. V. Sujith , A. R. Biju

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引用次数: 0

摘要

在标题化合物C19H24N2OS中，分子间的N-H⋯O氢键生成R 22(8)环基序，形成二聚体，相互作用能为-70.5 kJ mol-1。短的S⋯C相互作用产生另一种二聚体，相互作用能为-30.6 kJ mol-1。采用Hirshfeld表面分析法对分子间相互作用进行了定性分析。二维指纹图谱表明，对晶体堆积的主要贡献是H⋯H（67.9%）、C⋯H（13.7%）、O⋯H（7.3%）和S⋯H（4.3%）相互作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[4-(2-methylpropyl)phenyl]-N′-[(1Z)-1-(thiophen-2-yl)ethylidene]propanehydrazide

In the crystal of the title compound, N—H⋯O hydrogen bonds lead to the formation of dimers with an interaction energy of −70.5 kJ mol⁻¹. The two-dimensional fingerprint plots indicate that the major contributions to the crystal packing are from H⋯H (67.9%), C⋯H (13.7%), O⋯H (7.3%) and S⋯H (4.3%) interactions.

In the title compound C₁₉H₂₄N₂OS, intermolecular N—H⋯O hydrogen bonds generate R₂²(8) ring motifs, forming dimers with an interaction energy of −70.5 kJ mol⁻¹. A short S⋯C interaction produces another dimer with an interaction energy of −30.6 kJ mol⁻¹. The intermolecular interactions were quantified using Hirshfeld surface analysis. The two-dimensional fingerprint plots indicate that the major contributions to the crystal packing are from H⋯H (67.9%), C⋯H (13.7%), O⋯H (7.3%) and S⋯H (4.3%) interactions.

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.