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1-氰基甲基-1H-吡唑-3,5-二羧酸二甲酯

Dimethyl 1-cyano-methyl-1H-pyrazole-3,5-dicarboxyl-ate.

作者信息

Qu Zhi-Rong

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 Jun 20;65(Pt 7):o1646. doi: 10.1107/S160053680902306X.

Abstract

The title mol-ecule, C(9)H(9)N(3)O(4), syhthesized from 1H-pyrazole-3,5-dicarboxylic acid and 2-bromo-acetonitrile, is approximately planar; the inter-planar angles between the pyrazole ring and the mean planes of the two carboxylate units and the cyanomethyl unit are 4.49 (10), 5.56 (9) and 5.03 (19)°, respectively. In the crystal, inversion dimers linked by pairs of weak C-H ⋯O bonds occur, and the packing is further stabilized by aromatic π-π stacking [centroid-centroid separation = 3.793 (4) Å].

摘要

由1H-吡唑-3,5-二羧酸和2-溴乙腈合成的标题分子C(9)H(9)N(3)O(4)近似呈平面状;吡唑环与两个羧酸盐单元和氰基甲基单元的平均平面之间的面间角分别为4.49 (10)°、5.56 (9)°和5.03 (19)°。在晶体中,通过成对的弱C-H⋯O键形成反转二聚体,并且堆积通过芳香π-π堆积[质心-质心间距 = 3.793 (4) Å]进一步稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/41aa/2969226/a61087918aa1/e-65-o1646-fig1.jpg

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