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3-（4-硝基苯基）-1H-1,2,4-三唑-5（4H）-硫酮

3-(4-Nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

作者信息

Fun Hoong-Kun, Quah Ching Kheng, Kalluraya Balakrishna

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Sep 1;67(Pt 9):o2413. doi: 10.1107/S1600536811033952. Epub 2011 Aug 27.

DOI:10.1107/S1600536811033952
PMID:22065655
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3200626/
Abstract

In the title compound, C(8)H(6)N(4)O(2)S, the 1,2,4-triazole ring and the nitro group form dihedral angles of 6.26 (13) and 9.5 (3)°, respectively, with the phenyl ring. In the crystal, the mol-ecules are linked via pairs of N-H⋯S hydrogen bonds, generating [010] chains which contain R(2) (2) (8) ring motifs. The crystal structure is further stabilized by π-π stacking [centroid-centroid distance = 3.5491 (14) Å] inter-actions.

摘要

在标题化合物C₈H₆N₄O₂S中，1,2,4 - 三唑环和硝基与苯环分别形成6.26 (13)°和9.5 (3)°的二面角。在晶体中，分子通过N - H⋯S氢键对相连，形成包含R₂²(8)环模式的[010]链。晶体结构通过π - π堆积相互作用[质心 - 质心距离 = 3.5491 (14) Å]进一步稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/60b0/3200626/68f79d09edbf/e-67-o2413-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/60b0/3200626/f314788c814a/e-67-o2413-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/60b0/3200626/68f79d09edbf/e-67-o2413-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/60b0/3200626/f314788c814a/e-67-o2413-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/60b0/3200626/68f79d09edbf/e-67-o2413-fig2.jpg

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