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双[8-乙基-5-氧代-2-(哌嗪-4-鎓-1-基)-5,8-二氢吡啶并[2,3-d]嘧啶-6-羧酸] 2,5-二羧酸苯-1,4-二羧酸酯八水合物

Bis[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carb-oxy-lic acid] 2,5-dicarb-oxy-benzene-1,4-di-carboxyl-ate octa-hydrate.

作者信息

Zhang Guang-Ju, He Jiang-Hong, Yan Shi-Wei, Ye Zhong-Li, Xin Guang-Hua

机构信息

College of Chemistry and Chemical Engineering, Southwest University, Chongqing,400715, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Apr 1;67(Pt 4):o1011-2. doi: 10.1107/S1600536811011068. Epub 2011 Mar 31.

DOI:10.1107/S1600536811011068
PMID:21754029
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3099930/
Abstract

The asymmetric unit of the title compound, 2C(14)H(18)N(5)O(3) (+)·C(10)H(5)O(8) (2-)·8H(2)O, contains one H(2)ppacation, one half of an H(2)btec anion (H(4)btec = 1,2,4,5-benzene-tetra-carb-oxy-lic acid and Hppa = 8-ethyl-5-oxo-2-piperazin-1-yl-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carb-oxy-lic acid) that is completed by inversion symmetry and four water mol-ecules. In the crystal, the mol-ecules are connected by inter-molecular hydrogen-bonding inter-actions and π-π stacking between the benzene rings of the H(2)btec anion and the pyrimidine rings of the H(2)ppa cation [centroid-centroid distance = 3.597 (3) Å], generating a three-dimensional supra-molecular structure.

摘要

标题化合物2C₁₄H₁₈N₅O₃⁺·C₁₀H₅O₈²⁻·8H₂O的不对称单元包含一个[H₂ppa]⁺阳离子、一个通过反演对称性完成的[H₂btec]²⁻阴离子的一半（H₄btec = 1,2,4,5-苯四羧酸，Hppa = 8-乙基-5-氧代-2-哌嗪-1-基-5,8-二氢吡啶并[2,3-d]嘧啶-6-羧酸）和四个水分子。在晶体中，分子通过分子间氢键相互作用以及[H₂btec]²⁻阴离子的苯环与[H₂ppa]⁺阳离子的嘧啶环之间的π-π堆积相连[质心-质心距离 = 3.597 (3) Å]，形成三维超分子结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e66/3099930/4af31b974490/e-67-o1011-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e66/3099930/4af31b974490/e-67-o1011-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1e66/3099930/4af31b974490/e-67-o1011-fig1.jpg

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