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2 - ({1 - [2 - (甲基硫烷基)苯基]-1H - 四唑 - 5 - 基}硫烷基)乙酸

2-({1-[2-(Methyl-sulfan-yl)phen-yl]-1H-tetra-zol-5-yl}sulfan-yl)acetic acid.

作者信息

Mafud Ana C, Mascarenhas Yvonne P, Nascimento Alessandro S

机构信息

Instituto de Física de São Carlos, Av. do Trab. Sãocarlense, 400, São Carlos, SP, Brazil.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 20;69(Pt 5):o759. doi: 10.1107/S160053681300980X. Print 2013 May 1.

DOI:10.1107/S160053681300980X
PMID:23723905
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3648285/
Abstract

In the title compound, C10H10N4O2S2, the tetra-zole and benzene rings are almost normal to one another, with a dihedral angle between their planes of 84.33 (9)°. In the crystal, mol-ecules are linked via pairs of bifurcated O-H⋯(N,N) hydrogen bonds, forming inversion dimers with graph-set motif R 4 (4)(12). The dimers are linked by significant π-π inter-actions involving inversion-related tetra-zole rings and inversion-related benzene rings, with centroid-centroid distances of 3.7376 (14) and 3.8444 (15) Å, respectively.

摘要

在标题化合物C₁₀H₁₀N₄O₂S₂中，四唑环和苯环彼此几乎垂直，它们平面之间的二面角为84.33 (9)°。在晶体中，分子通过成对的分叉O-H⋯(N,N)氢键相连，形成具有R 4 (4)(12)图形集 motif的反演二聚体。这些二聚体通过涉及反演相关的四唑环和反演相关的苯环的显著π-π相互作用相连，质心间距分别为3.7376 (14) Å和3.8444 (15) Å。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0bb7/3648285/fc1880e5e38e/e-69-0o759-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0bb7/3648285/e427a2804521/e-69-0o759-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0bb7/3648285/fc1880e5e38e/e-69-0o759-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0bb7/3648285/e427a2804521/e-69-0o759-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0bb7/3648285/fc1880e5e38e/e-69-0o759-fig2.jpg

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