化合物5-乙基-4-[（4-茂硝基-苄基）氨基]-2,4-二氢- 3h -1,2,4-三唑-3-硫酮的x射线结构观察和计算分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI:10.1107/S2056989025004852

Syed Nizamuddin , T. N. Mahadeva Prasad , N. R. Sreenatha , C. L. Sharath , B. N. Lakshminarayana , K. A. Vishnumurthy

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引用次数: 0

摘要

标题化合物C15H19N5OS在单斜晶系P21/c空间群中结晶。分子采用非平面几何结构。该结构的一个显著特征是折叠的六元morpholine环，它采用椅子构象。在晶体中，分子通过分子间N-H⋯S氢键连接，形成具有r22(8)环基序的反转相关二聚体。赫斯菲尔德表面分析进行了定量的分子间相互作用，影响晶体的包装。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione

查看原文本刊更多论文

X-ray structural insights and computational analysis of the compound 5-ethyl-4-[(4-morpholinobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione

The molecule of the title compound adopts a non-planar geometry. A significant feature is the puckered six-membered morpholine ring, which adopts a chair conformation. In the crystal, molecules are linked through intermolecular N—H⋯S hydrogen bonds, forming inversion-related dimers with an R²₂(8) ring motif.

The title compound, C₁₅H₁₉N₅OS, crystallizes in the monoclinic crystal system, space group P2₁/c. The molecule adopts a non-planar geometry. A significant feature of the structure is the puckered six-membered morpholine ring, which adopts a chair conformation. In the crystal, molecules are linked through intermolecular N—H⋯S hydrogen bonds, forming inversion-related dimers with an R²₂(8) ring motif. A Hirshfeld surface analysis was undertaken to quantify the intermolecular interactions that influence the crystal packing.

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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.