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1,1',1''-{[4-(3,4-亚乙基二氧噻吩-2-基)苯基]甲烷三基}三(1H-吡唑)

1,1',1''-{[4-(3,4-Ethyl-ene-dioxy-thio-phen-2-yl)phen-yl]methane-tri-yl}tris-(1H-pyra-zole).

作者信息

Chen Xiao-Yan, Yang Xiaoping, Holliday Bradley J

机构信息

Department of Chemistry and Biochemistry, The University of Texas at Austin, 1 University Station, A5300, Austin, Texas 78712, USA.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o3021. doi: 10.1107/S160053681104253X. Epub 2011 Oct 22.

DOI:10.1107/S160053681104253X
PMID:22220037
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3247419/
Abstract

In the title complex, C(22)H(18)N(6)O(2)S, two of the pyrazole rings are disordered over two sets of sites with ratios of refined occupancies of 0.58 (2):0.42 (2) and 0.517 (12):0.483 (12). The dioxane ring is in a half-chair conformation and the two -CH(2)- groups of this ring are disordered over two sets of sites, the ratio of refined occupancies being 0.855 (19):0.145 (19). The essentially planar thio-phene ring [largest deviation = 0.0444 (2) Å] forms a dihedral angle of 19.59 (3)° with the benzene ring.

摘要

在标题配合物C(22)H(18)N(6)O(2)S中，两个吡唑环在两组位置上无序，其精修占有率之比为0.58 (2):0.42 (2)和0.517 (12):0.483 (12)。二氧六环环呈半椅构象，该环的两个-CH(2)-基团在两组位置上无序，精修占有率之比为0.855 (19):0.145 (19)。基本平面的噻吩环[最大偏差 = 0.0444 (2) Å]与苯环形成19.59 (3)°的二面角。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2368/3247419/8b5a4a1f50b8/e-67-o3021-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2368/3247419/8b5a4a1f50b8/e-67-o3021-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2368/3247419/8b5a4a1f50b8/e-67-o3021-fig1.jpg

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