5-甲基-2-[（1,3-噻唑-2-基）磺基]-1,3,4-噻唑的合成、晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI:10.1107/S2056989025004980

Ekaterina Kinshakova , Batirbay Torambetov , Manoj K Bharty , Aziz Atashov , Abdusamat Rasulov , Shakhnoza Kadirova , Rajesh G Gonnade

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引用次数: 0

摘要

标题化合物C6H5N3S3由两个生物学相关的杂环单元组成，提示潜在的生物活性和可能作为金属络合的配体使用。该化合物在单斜空间群P21/c中结晶，并具有非经典的分子间c - h⋯N氢键，以及有助于晶体内聚的π-π堆叠相互作用。赫希菲尔德表面分析强调了重要的分子间相互作用，其中包括N⋯H/H⋯N， S⋯H/H⋯S和S⋯C/C⋯S接触。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-2-[(1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole

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Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-2-[(1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole

The title compound contains two biologically active heterocyclic rings, 1,3,4-thiadiazole and 1,3-thiazole, connected via a sulfur atom. The packing is consolidated by non-classical intermolecular C—H⋯N hydrogen bonds and π–π stacking interactions.

The title compound, C₆H₅N₃S₃, consists of two biologically relevant heterocyclic units, suggesting potential biological activity and possible use as a ligand in metal complexation. The compound crystallizes in the monoclinic space group P2₁/c and features non-classical intermolecular C—H⋯N hydrogen bonds, along with π–π stacking interactions that contribute to the crystal cohesion. Hirshfeld surface analysis highlights significant intermolecular interactions including, among others, N⋯H/H⋯N, S⋯H/H⋯S, and S⋯C/C⋯S contacts.

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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.