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1-(4-氰基苄基)-1H-吡唑-3,5-二羧酸二甲酯

Dimethyl 1-(4-cyano-benz-yl)-1H-pyrazole-3,5-dicarboxyl-ate.

作者信息

Xiao Jie, Zhao Hong

机构信息

Ordered Matter Science Research Center, College of Chemistry and Chemical, Engineering, Southeast University, Nanjing 210096, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Apr 30;65(Pt 5):o1175. doi: 10.1107/S1600536809015578.

Abstract

The title compound, C(15)H(13)N(3)O(4), was synthesized from dimethyl 1H-pyrazole-3,5-dicarboxyl-ate and 4-(bromo-meth-yl)benzonitrile. The inter-planar angle between the pyrazole and cyano-benzyl ring planes is 71.74 (17)° and an intramolecular C-H⋯O interaction occurs. The crystal structure is stabilized by π-π stacking inter-actions between the neighbouring pyrazole and benzene rings [centroid-centroid distances of 3.5074 (16) and 3.9401 (15) Å, respectively]. One of the methyl groups is disordered over two positions of equal occupancy.

摘要

标题化合物C(15)H(13)N(3)O(4)由1H-吡唑-3,5-二甲酸二甲酯和4-(溴甲基)苄腈合成。吡唑环与氰基苄基环平面之间的面间角为71.74 (17)°,存在分子内C-H⋯O相互作用。晶体结构通过相邻吡唑环与苯环之间的π-π堆积相互作用得以稳定[质心-质心距离分别为3.5074 (16) 和3.9401 (15) Å]。其中一个甲基在两个占有率相等的位置上无序。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5f59/2977840/d35060fd5a35/e-65-o1175-fig1.jpg

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