3-(吡咯烷-1-羰基)-2H-色烯-2-酮的晶体结构和希尔施菲尔德表面分析

IF 1.2 4区化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Structural Chemistry Pub Date : 2024-07-26 DOI:10.1134/S0022476624070035

F. Odame, T. Madanhire, E. C. Hosten

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引用次数: 0

摘要

Abstract The crystal X-ray structure of 3-(pyrrolidine-1-carbonyl)-2H-chromen-2-one (1) has been presented.该化合物在三linic 空间群（P\bar{1}\）中结晶，单胞中有两个分子，单胞参数为 a = 7.8547(5) Å, b = 9.0159(5) Å, c = 9.1516(5) Ǻ, α = 76.623(2)°, β = 89.546(3)° 和 γ = 67.626(2)° 。实验键长和键角与 DFT 计算结果进行了比较。还对该化合物进行了 Hirshfeld 表面分析。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Crystal Structure and Hirshfeld Surface Analysis of 3-(pyrrolidine-1-carbonyl)-2H-Chromen-2-One

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Crystal Structure and Hirshfeld Surface Analysis of 3-(pyrrolidine-1-carbonyl)-2H-Chromen-2-One

The crystal X-ray structure of 3-(pyrrolidine-1-carbonyl)-2H-chromen-2-one (1) has been presented. The compound crystallizes in the triclinic space group \(P\bar{1}\) with two molecules in the unit cell characterized by unit cell parameters a = 7.8547(5) Å, b = 9.0159(5) Å, c = 9.1516(5) Ǻ, α = 76.623(2)°, β = 89.546(3)° and γ = 67.626(2)°. The experimental bond lengths and bond angles have been compared with DFT computed results. The Hirshfeld surface analysis of the compound has been presented.

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来源期刊

Journal of Structural Chemistry 化学-无机化学与核化学

CiteScore

1.60

自引率

12.50%

发文量

142

审稿时长

8.3 months

期刊介绍： Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.