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2-(3,5-二甲氧基苯基)乙酸二苯甲酯和2-(3,4,5-三甲氧基苯基)乙酸二苯甲酯的晶体结构及 Hirshfeld 表面分析

Crystal structures and Hirshfeld surface analyses of di-phenyl-methyl 2-(3,5-di-meth-oxy-phen-yl)acetate and di-phenyl-methyl 2-(3,4,5-tri-meth-oxy-phen-yl)acetate.

作者信息

Kavitha Manivel, Jayakodi Chandiran, Meenambigai Ganesan, Janarthanan Sekar, Pazhamalai Srinivasan, Selvanayagam Sivashanmugam

机构信息

Department of Chemistry Annamalai University, Annamalainagar Chidambaram 608 002 India.

PG & Research Department of Physics, Government Arts College, Melur 625 106, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2025 Jun 12;81(Pt 7):618-622. doi: 10.1107/S2056989025004943. eCollection 2025 Jul 1.

DOI:10.1107/S2056989025004943
PMID:40630652
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12230619/
Abstract

The title compounds, CHO, (I), and CHO, (II), differ in the presence of a meth-oxy group instead of a hydrogen atom between two meth-oxy groups attached to the phenyl ring of the phenyl acetate moiety, which affects not only the symmetry and number of formula units [triclinic, 1, = 2 for (I); monoclinic, 2/, = 4 for (II)], but also the mol-ecular conformations. An overlay of the two mol-ecular structures reveals a large root-mean-square-deviation of 2.4 Å. Intra and inter-molecular C-H⋯O hydrogen bonds are responsible for the consolidation of the mol-ecular conformations and the crystal packing of both structures. Their inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing.

摘要

标题化合物CHO（I）和CHO（II）的区别在于，在乙酸苯酯部分连接到苯环的两个甲氧基之间，一个甲氧基取代了一个氢原子，这不仅影响了晶胞参数的对称性和数量[（I）为三斜晶系，1，Z = 2；（II）为单斜晶系，2/，Z = 4]，还影响了分子构象。两种分子结构的叠加显示出2.4 Å的大均方根偏差。分子内和分子间的C—H⋯O氢键负责两种结构的分子构象巩固和晶体堆积。使用 Hirshfeld 表面分析对它们的分子间相互作用进行了量化和分析，结果表明H⋯H相互作用对晶体堆积的贡献最大。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/65df3cfcc924/e-81-00618-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/afdf32789ed2/e-81-00618-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/4618494bae4c/e-81-00618-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/9d3703540bfb/e-81-00618-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/5a16990bf5ce/e-81-00618-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/5430b88d47c0/e-81-00618-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/343e4fc13942/e-81-00618-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/4743e32721d2/e-81-00618-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/eae5e663baf3/e-81-00618-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/65df3cfcc924/e-81-00618-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/afdf32789ed2/e-81-00618-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/4618494bae4c/e-81-00618-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/9d3703540bfb/e-81-00618-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/5a16990bf5ce/e-81-00618-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/5430b88d47c0/e-81-00618-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/343e4fc13942/e-81-00618-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/4743e32721d2/e-81-00618-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/eae5e663baf3/e-81-00618-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/211d/12230619/65df3cfcc924/e-81-00618-fig9.jpg

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本文引用的文献

1
The role of the methoxy group in approved drugs.已批准药物中甲氧基的作用。
Eur J Med Chem. 2024 Jul 5;273:116364. doi: 10.1016/j.ejmech.2024.116364. Epub 2024 Apr 4.
2
Single-Crystal Investigation, Hirshfeld Surface Analysis, and DFT Study of Third-Order NLO Properties of Unsymmetrical Acyl Thiourea Derivatives.不对称酰基硫脲衍生物三阶非线性光学性质的单晶研究、 Hirshfeld表面分析及密度泛函理论研究
ACS Omega. 2021 Nov 12;6(46):31211-31225. doi: 10.1021/acsomega.1c04884. eCollection 2021 Nov 23.
3
: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals.
用于分子晶体的 Hirshfeld 表面分析、可视化和定量分析的程序。
J Appl Crystallogr. 2021 Apr 27;54(Pt 3):1006-1011. doi: 10.1107/S1600576721002910. eCollection 2021 Jun 1.
4
validation ALERTS: what they mean and how to respond.验证警报：其含义及应对方法
Acta Crystallogr E Crystallogr Commun. 2020 Jan 1;76(Pt 1):1-11. doi: 10.1107/S2056989019016244.
5
Quantitative analysis of intermolecular interactions in orthorhombic rubrene.正交并五苯中分子间相互作用的定量分析。
IUCrJ. 2015 Aug 14;2(Pt 5):563-74. doi: 10.1107/S2052252515012130. eCollection 2015 Sep 1.
6
Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination.用于单晶结构测定的银和钼微焦点X射线源的比较。
J Appl Crystallogr. 2015 Jan 30;48(Pt 1):3-10. doi: 10.1107/S1600576714022985. eCollection 2015 Feb 1.
7
Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces.迈向基于 Hirshfeld 表面的分子间相互作用定量分析
Chem Commun (Camb). 2007 Oct 7(37):3814-6. doi: 10.1039/b704980c.
8
Qmol: a program for molecular visualization on Windows-based PCs.Qmol：一款用于在基于Windows的个人电脑上进行分子可视化的程序。
J Mol Graph Model. 2001;19(6):557-9, 609. doi: 10.1016/s1093-3263(01)00090-0.
9
Graph-set analysis of hydrogen-bond patterns in organic crystals.有机晶体中氢键模式的图形集分析。
Acta Crystallogr B. 1990 Apr 1;46 ( Pt 2):256-62. doi: 10.1107/s0108768189012929.