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5-（4-氯苯氧基）-6-异丙基-3-苯基-3H-1,2,3-三唑并[4,5-d]嘧啶-7（6H）-酮

5-(4-Chloro-phen-oxy)-6-isopropyl-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

作者信息

Zeng Xiao-Hua, Liu Xiao-Ling, Deng Shou-Heng, Chen Ping, Wang Hong-Mei

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Sep 30;65(Pt 10):o2583-4. doi: 10.1107/S160053680903788X.

DOI:10.1107/S160053680903788X
PMID:21578020
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2970466/
Abstract

In the title compound, C(19)H(16)ClN(5)O(2), the triazolopyrimidine ring system is essentially planar, with a maximum displacement of 0.021 (4) Å, and forms dihedral angles of 1.09 (9) and 87.74 (9)° with the phenyl and benzene rings, respectively. Short intra-molecular C-H⋯O and C-H⋯N hydrogen-bonding inter-actions occur within the molecule. In the crystal structure, mol-ecules are linked by inter-molecular C-H⋯O hydrogen bonds into chains parallel to the b axis. In addition, π-π stacking inter-actions involving the triazole and pyrimidine rings of adjacent mol-ecules are observed, with centroid-centroid distances of 3.600 (3) Å.

摘要

在标题化合物C(19)H(16)ClN(5)O(2)中，三唑并嘧啶环系基本呈平面状，最大位移为0.021 (4) Å，与苯环和苯基环分别形成1.09 (9)°和87.74 (9)°的二面角。分子内存在短程C-H⋯O和C-H⋯N氢键相互作用。在晶体结构中，分子通过分子间C-H⋯O氢键连接成平行于b轴的链。此外，观察到相邻分子的三唑环和嘧啶环之间存在π-π堆积相互作用，质心间距为3.600 (3) Å。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01d2/2970466/4ff190f6c987/e-65-o2583-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01d2/2970466/4ff190f6c987/e-65-o2583-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/01d2/2970466/4ff190f6c987/e-65-o2583-fig1.jpg

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