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2-[(2,4-二甲基苄基)硫烷基]嘧啶-4,6-二胺的合成、晶体结构及 Hirshfeld 表面分析

Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(2,4-di-methyl-benz-yl)sulfan-yl]pyrimidine-4,6-di-amine.

作者信息

Salieva Gulrukh, Kholikov Tursunali, Okmanov Rasul Ya, Matchanov Alimjon, Khodjaniyazov Khamid U, Kadirova Shakhnoza, Torambetov Batirbay

机构信息

National University of Uzbekistan named after Mirzo Ulugbek 4 University St Tashkent 100174 Uzbekistan.

Tashkent Medical Academy, 2 Farabi St, Tashkent, 100109, Uzbekistan.

出版信息

Acta Crystallogr E Crystallogr Commun. 2025 Mar 25;81(Pt 4):328-331. doi: 10.1107/S2056989025002440. eCollection 2025 Apr 1.

DOI:10.1107/S2056989025002440
PMID:40201011
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11974338/
Abstract

The title compound, CHNS (DAMP-DMB), was synthesized through the reaction of 2,4-di-methyl-benzyl chloride with di-amino-pyrimidine-thiol. Single-crystal X-ray diffraction analysis confirmed that the compound crystallizes in the monoclinic crystal system, space group 2/. The asymmetric unit contains a single mol-ecular entity. Structural examination revealed the presence of a dimeric arrangement consolidated by N-H⋯N hydrogen-bonding inter-actions. Additionally, Hirshfeld surface analysis indicated that H⋯H, N⋯H, C⋯H, and S⋯H contacts account for 98.9% of the total inter-molecular inter-actions to the Hirshfeld surface.

摘要

标题化合物CHNS(DAMP-DMB)通过2,4-二甲基苄基氯与二氨基嘧啶硫醇反应合成。单晶X射线衍射分析证实该化合物结晶于单斜晶系,空间群为2/。不对称单元包含一个单分子实体。结构研究表明存在由N-H⋯N氢键相互作用巩固的二聚体排列。此外,Hirshfeld表面分析表明H⋯H、N⋯H、C⋯H和S⋯H接触占与Hirshfeld表面的总分子间相互作用的98.9%。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aa61/11974338/ae02673382f8/e-81-00328-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aa61/11974338/571fc4d637f0/e-81-00328-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aa61/11974338/cb53336397b7/e-81-00328-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aa61/11974338/bf5114339e4a/e-81-00328-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aa61/11974338/ae02673382f8/e-81-00328-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aa61/11974338/571fc4d637f0/e-81-00328-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aa61/11974338/cb53336397b7/e-81-00328-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aa61/11974338/bf5114339e4a/e-81-00328-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aa61/11974338/ae02673382f8/e-81-00328-fig4.jpg

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