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5-（4-叔丁基-苄基-硫烷基）-3-甲基-1-苯基-1H-吡唑-4-甲醛

5-(4-tert-Butyl-benzyl-sulfan-yl)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde.

作者信息

Wang Chen-Yi

机构信息

Department of Chemistry, Huzhou University, Huzhou 313000, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2007 Dec 12;64(Pt 1):o270. doi: 10.1107/S160053680706597X.

DOI:10.1107/S160053680706597X
PMID:21200835
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2915325/
Abstract

The title compound, C(22)H(24)N(2)OS, has been synthesized as a potent fungicidal agent and its crystal structure determined. In the crystal structure, weak inter-molecular C-H⋯O inter-actions are observed. The dihedral angles between the planes of the pyrazole and phenyl rings, and between the benzene and pyrazole rings are 54.2 (2) and 25.0 (3)°, respectively. The methyl groups of the tert-butyl group are disordered over two positions; the site occupancies are ca 0.65 and 0.35.

摘要

标题化合物C(22)H(24)N(2)OS已被合成为一种高效杀菌剂，并测定了其晶体结构。在晶体结构中，观察到弱的分子间C-H⋯O相互作用。吡唑环与苯环平面之间以及苯环与吡唑环之间的二面角分别为54.2 (2)°和25.0 (3)°。叔丁基的甲基在两个位置上无序；占位比约为0.65和0.35。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9cb8/2915325/1f166a1e7d45/e-64-0o270-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9cb8/2915325/92e2a03f6f03/e-64-0o270-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9cb8/2915325/645aaf26937c/e-64-0o270-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9cb8/2915325/1f166a1e7d45/e-64-0o270-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9cb8/2915325/92e2a03f6f03/e-64-0o270-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9cb8/2915325/645aaf26937c/e-64-0o270-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9cb8/2915325/1f166a1e7d45/e-64-0o270-fig3.jpg

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