Synthesis and crystal structure of 2-amino-4-(3-isobutyl-1-phenyl-1H-pyrazol-4-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-08-01 Epub Date: 2026-08-12 DOI:10.1107/S2056989026006973

Hagar T. Salama, Mamdouh A. Abu-Zaied, Rasha A. Azzam, Ali M. S. Hebishy, Galal H. Elgemeie, Peter G. Jones

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引用次数: 0

Abstract

The title compound, C₂₅H₂₈N₄O₂, crystallizes in space group P1 with Z = 4. The two independent molecules are related by the approximate translation (x + 1, y + 1, z), but differ in the orientation of the phenyl substituent. Crystals are non-merohedrally twinned by a 180° rotation about c*. In the modified chromene ring systems, the two formal double bonds are the shortest C—C bonds. The oxo ring displays a flattened boat conformation, whereas the other ring is approximately a flattened envelope, with the CMe₂ C atom out of the plane. The molecules are connected by classical N—H⋯N_pyrazole hydrogen bonds to form a ribbon of alternating independent molecules parallel to [110]. The ribbons are joined by weak C_pyrazole—H⋯N_nitrile hydrogen bonds to form a layer structure parallel to the ab plane in the region z ≃ 3/4.

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2-氨基-4-（3-异丁基-1-苯基- 1h -吡唑-4-基）-7,7-二甲基-5-氧-5,6,7,8-四氢-4- h -铬-3-碳腈的合成与晶体结构

标题化合物C25H28N4O2在Z = 4的P1空间群中结晶。这两个独立的分子通过近似平移（x + 1, y + 1, z）联系在一起，但在苯基取代基的取向上不同。晶体是非单面孪晶，绕c*旋转180°。在改性铬环体系中，两个形式双键是最短的碳碳键。氧环呈扁平的船形，而另一个环则近似为扁平的包络，cme2c原子在平面外。分子之间通过经典的N-H⋯Npyrazole氢键连接，形成平行于[110]的交替独立分子带。带由弱的吡唑- h⋯腈氢键连接，在z≃3/4区域形成平行于ab平面的层状结构。

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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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.

Synthesis and crystal structure of 2-amino-4-(3-isobutyl-1-phenyl-1H-pyrazol-4-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbo­nitrile

Abstract

Synthesis and crystal structure of 2-amino-4-(3-isobutyl-1-phenyl-1H-pyrazol-4-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile