Crystal structure and Hirshfeld surface analysis of 6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-8-nitro-3,4-dihydroquinolin-2(1H)-one

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-04-01 DOI:10.1107/S2056989025001793

Arnab Dutta , Yogesh Dhasmana , T. P. Mohan , B. Selvakumar , Deepak Chopra

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引用次数: 0

Abstract

The composition of the nitro-substituted compound 6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-8-nitro-3,4-dihydroquinolin-2(1H)-one has been unequivocally established from single-crystal X-ray diffraction. The molecular conformation and the role of the different intermolecular interactions in the crystal packing has also been explored.

The crystal structure of 6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-8-nitro-3,4-dihydroquinolin-2(1H)-one, C₂₀H₂₆N₆O₄ (I), was characterized by single-crystal X-ray diffraction. The primary focus was to establish the position of the nitro group, the molecular conformation, and the role of intermolecular interactions towards the crystal packing of I. The crystalline structure is mainly consolidated by π–π, C—H⋯O, C—H⋯N, N⋯C(π) and O⋯C(π) interactions. The contributions of different interactions towards the crystal packing were further analyzed using Hirshfeld surface and fingerprint plots.

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6-[4-（1-环己基-1H-四唑-5-基）丁氧]-8-硝基-3,4-二氢喹啉-2(1H)- 1的晶体结构和Hirshfeld表面分析

硝基取代化合物6-[4-（1-环己基-1H-四唑-5-基）丁氧]-8-硝基-3,4-二氢喹啉-2(1H)- 1的组成已由单晶x射线衍射明确确定。本文还探讨了不同分子间相互作用在晶体填充中的作用。用x射线单晶衍射表征了6-[4-（1-环己基-1H-四唑-5-基）丁氧]-8-硝基-3,4-二氢喹啉-2(1H)- 1, C20H26N6O4 (I)的晶体结构。主要重点是确定硝基的位置，分子构象以及分子间相互作用对i的晶体堆积的作用。晶体结构主要由π -π， C - h⋯O, C - h⋯N, N⋯C（π）和O⋯C（π）相互作用巩固。利用Hirshfeld表面和指纹图谱进一步分析了不同相互作用对晶体堆积的贡献。

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.

Crystal structure and Hirshfeld surface analysis of 6-[4-(1-cyclo­hexyl-1H-tetra­zol-5-yl)but­oxy]-8-nitro-3,4-di­hydro­quinolin-2(1H)-one

Abstract

Crystal structure and Hirshfeld surface analysis of 6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-8-nitro-3,4-dihydroquinolin-2(1H)-one