5-（3-硝基- 1h -吡唑-4-基）- 1h -四唑的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-09-01 DOI:10.1107/S2056989025007224

Shannon E. Creegan , James A. Ridenour , Patrick A. Caruana , Ian D. Giles , Andrew T. Kerr

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引用次数: 0

摘要

以氰吡唑为原料，采用Huisgen反应合成了5-（3-硝基- 1h -吡唑-4-基）四唑C4H3N7O2。不对称单元包含两个分子，每个分子在吡唑和四唑体系之间表现出显著的扭转。N- h⋯N氢键和π堆叠相互作用创造了双宽的分子链，而进一步的N- h⋯N和较弱的C-H⋯N相互作用将这些链缝合成超分子氢键框架。从Hirshfeld表面分析中，分子之间最密切的接触是通过四唑和吡唑环之间的N-H⋯N相互作用，其中N⋯H/H⋯N构成指纹图中最大的接触。

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Crystal structure and Hirshfeld surface analysis of 5-(3-nitro-1H-pyrazol-4-yl)-1H-tetrazole

5-(3-Nitro-1H-pyrazol-4-yl)tetrazole crystallizes with two molecules of nearly identical conformation in the asymmetric unit.

5-(3-Nitro-1H-pyrazol-4-yl)tetrazole, C₄H₃N₇O₂, was synthesized from cyanopyrazole via the Huisgen reaction. The asymmetric unit contains two molecules, each displaying notable torsion between the pyrazole and tetrazole systems. N—H⋯N hydrogen bonds and π-stacking interactions create a double-wide molecular chain, while further N—H⋯N and weaker C—H⋯N interactions stitch these chains into a supramolecular hydrogen-bonded framework. From a Hirshfeld surface analysis, the closest contacts between molecules are through the N—H⋯N interactions between the tetrazole and pyrazole rings with N⋯H/H⋯N making up the largest contributing contacts in the fingerprint plot.

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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.