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5-甲基-7-苯基-1,2,4-三唑并[4,3-a]嘧啶-6-羧酸乙酯

Ethyl 5-methyl-7-phenyl-1,2,4-triazolo[4,3-a]pyrimidine-6-carboxyl-ate.

作者信息

AboulWafa Omaima M, Farghaly Ahmed M, Teleb Mohamed, Sinoussy Khaled S

机构信息

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Alexandria University, Alexandria 21521, Egypt.

National Institute of Oceanography and Fisheries, Alexandria University, Alexandria 21556, Egypt.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 May 17;70(Pt 6):o672-3. doi: 10.1107/S1600536814010113. eCollection 2014 Jun 1.

Abstract

In the title compound, C15H14N4O2, the triazolo-pyrimidine ring system is almost planar (r.m.s. deviation = 0.02 Å) and the phenyl ring is inclined to its mean plane by 42.45 (9)°. The carboxyl group is inclined to the triazolo-pyrimidine ring mean plane by 57.8 (3)°. In the mol-ecule, there is a short C-H⋯O contact involving the carbonyl O atom and an H atom of the adjacent methyl substituent. In the crystal, neighbouring mol-ecules are linked by C-H⋯O hydrogen bonds, forming chains propagating along [010]. There are also weak π-π inter-actions present involving the pyridine and phenyl rings of neighbouring chains [inter-centroid distance = 3.8580 (16) Å].

摘要

在标题化合物C₁₅H₁₄N₄O₂中,三唑并嘧啶环系几乎呈平面状(均方根偏差 = 0.02 Å),苯环与其平均平面倾斜42.45 (9)°。羧基与三唑并嘧啶环平均平面倾斜57.8 (3)°。在分子中,存在一个涉及羰基O原子和相邻甲基取代基的H原子的短C-H⋯O接触。在晶体中,相邻分子通过C-H⋯O氢键相连,形成沿[010]方向延伸的链。还存在涉及相邻链的吡啶环和苯环的弱π-π相互作用[质心间距 = 3.8580 (16) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c707/4051068/a2523d394998/e-70-0o672-fig1.jpg

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