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4 - [三（1H - 吡唑 - 1 - 基）甲基]苯酚

4-[Tris(1H-pyrazol-1-yl)meth-yl]phenol.

作者信息

Chen Xiao-Yan, Yang Xiaoping, Holliday Bradley J

机构信息

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

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o3045. doi: 10.1107/S1600536811043042. Epub 2011 Oct 29.

DOI:10.1107/S1600536811043042
PMID:22220057
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3247439/
Abstract

The title compound, C(16)H(14)N(6)O, was prepared by the condensation of 4-(trifluoro-meth-yl)phenol and sodium pyrazol-1-ide in a yield of 58%. The dihedral angles formed by the planes of the pyrazole rings are 50.7 (2), 71.2 (3) and 95.8 (2)°. The mol-ecules are associated into dimers by pairs of inter-molecular O-H⋯N hydrogen bonds involving the hy-droxy groups and pyrazole N atoms. In addition, π-π stacking between the phenol rings of these inversion-related dimers is observed, with a ring centroid-to-centroid distance of 3.9247 (10) Å.

摘要

标题化合物C(16)H(14)N(6)O是由4-(三氟甲基)苯酚与吡唑-1-钠缩合制备而成，产率为58%。吡唑环平面形成的二面角为50.7 (2)°、71.2 (3)°和95.8 (2)°。分子通过涉及羟基和吡唑N原子的分子间O-H⋯N氢键对形成二聚体。此外，观察到这些反演相关二聚体的酚环之间存在π-π堆积，环心到环心的距离为3.9247 (10) Å。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/22d7/3247439/3228ca4c426c/e-67-o3045-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/22d7/3247439/4bdf8238d520/e-67-o3045-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/22d7/3247439/3228ca4c426c/e-67-o3045-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/22d7/3247439/4bdf8238d520/e-67-o3045-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/22d7/3247439/3228ca4c426c/e-67-o3045-fig2.jpg

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本文引用的文献

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Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.
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A practical synthesis of tris(pyrazolyl)methylaryls.三（吡唑基）甲基芳基化合物的实用合成方法。
J Org Chem. 2007 Dec 7;72(25):9794-7. doi: 10.1021/jo701924w. Epub 2007 Nov 10.