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1-[2-(2,6-二氯苄氧基)-2-(2-呋喃基)乙基]-1H-1,2,4-三唑

1-[2-(2,6-Dichloro-benz-yloxy)-2-(2-fur-yl)eth-yl]-1H-1,2,4-triazole.

作者信息

Ozel Güven Ozden, Tahtacı Hakan, Coles Simon J, Hökelek Tuncer

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Dec 12;66(Pt 1):o107-8. doi: 10.1107/S1600536809052568.

DOI:10.1107/S1600536809052568
PMID:21579997
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2980028/
Abstract

In the mol-ecule of the title compound, C(15)H(13)Cl(2)N(3)O(2), the triazole ring is oriented at dihedral angles of 2.54 (13) and 44.43 (12)°, respectively with respect to the furan and dichloro-benzene rings. The dihedral angle between the dichloro-benzene and furan rings is 46.75 (12)°. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers and π-π contacts between dichloro-benzene rings [centroid-centroid distance = 3.583 (2) Å] may further stabilize the structure. Inter-molecular C-H⋯π contacts between the triazole and furan rings also occur.

摘要

在标题化合物C(15)H(13)Cl(2)N(3)O(2)的分子中，三唑环相对于呋喃环和二氯苯环的二面角分别为2.54 (13)°和44.43 (12)°。二氯苯环与呋喃环之间的二面角为46.75 (12)°。在晶体结构中，分子间的C-H⋯O氢键将分子连接成中心对称的二聚体，二氯苯环之间的π-π接触[质心-质心距离 = 3.583 (2) Å]可能进一步稳定该结构。三唑环与呋喃环之间也存在分子间的C-H⋯π接触。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/55b2/2980028/c6735fd40936/e-66-0o107-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/55b2/2980028/d3faa105a56f/e-66-0o107-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/55b2/2980028/c6735fd40936/e-66-0o107-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/55b2/2980028/d3faa105a56f/e-66-0o107-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/55b2/2980028/c6735fd40936/e-66-0o107-fig2.jpg

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