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（E）-1-（1-苄基-5-甲基-1H-1,2,3-三唑-4-基）-3-苯基-2-丙烯-1-酮

(E)-1-(1-Benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-3-phenyl-prop-2-en-1-one.

作者信息

Fun Hoong-Kun, Hemamalini Madhukar, Shanmugavelan Poovan, Ponnuswamy Alagusundaram, Jagatheesan Rathinavel

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Oct 1;67(Pt 10):o2707. doi: 10.1107/S1600536811037871. Epub 2011 Sep 30.

DOI:10.1107/S1600536811037871
PMID:22065569
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3201398/
Abstract

The asymmetric unit of the title compound, C(19)H(17)N(3)O, contains two independent mol-ecules. In one mol-ecule, the essentially planar triazole ring [maximum deviation = 0.003 (2) Å] forms dihedral angles of 5.57 (12) and 87.51 (12)° with the two phenyl rings, while in the other mol-ecule [maximum deviation in triazole ring = 0.001 (2) Å] these angles are 1.55 (10) and 82.73 (11)°. The dihedral angles between the two phenyl rings in the two mol-ecules are 87.77 (13) and 81.22 (11)°. In the crystal, the independent mol-ecules are connected via a weak C-H⋯N hydrogen bond, forming dimers. Further stabilization is provided by weak C-H⋯π inter-actions.

摘要

标题化合物C(19)H(17)N(3)O的不对称单元包含两个独立分子。在一个分子中，基本呈平面状的三唑环[最大偏差 = 0.003 (2) Å]与两个苯环形成的二面角分别为5.57 (12)°和87.51 (12)°，而在另一个分子中[三唑环最大偏差 = 0.001 (2) Å]，这些角度分别为1.55 (10)°和82.73 (11)°。两个分子中两个苯环之间的二面角分别为87.77 (13)°和81.22 (11)°。在晶体中，独立分子通过弱C-H⋯N氢键相连，形成二聚体。弱C-H⋯π相互作用进一步提供了稳定性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fb2e/3201398/6b93127d1f2d/e-67-o2707-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fb2e/3201398/abd02a33eba6/e-67-o2707-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fb2e/3201398/6b93127d1f2d/e-67-o2707-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fb2e/3201398/abd02a33eba6/e-67-o2707-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fb2e/3201398/6b93127d1f2d/e-67-o2707-fig2.jpg

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