Poornima Devi Ponnusamy, Kalaivani Doraisamyraja
PG and Research Department of Chemistry, Seethalakshmi Ramaswami College, Tiruchirappalli 620 002, Tamil Nadu, India.
Acta Crystallogr E Crystallogr Commun. 2016 Apr 5;72(Pt 5):620-3. doi: 10.1107/S2056989016005247. eCollection 2016 May 1.
In the anion of the title hydrated mol-ecular salt, C4H8N3O(+)·C12H9N4O7 (-)·H2O [systematic name: 2-amino-1-methyl-4-oxo-4,5-di-hydro-1H-imidazol-3-ium 5-(2,4-di-nitro-phen-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate monohydrate], the 2,4-di-nitro-phenyl ring is inclined to the mean plane of the pyrimidine ring [r.m.s. deviation = 0.37 Å] by 43.24 (8)°. The five-membered ring of the creatininium cation (2-amino-1-methyl-4-oxo-4,5-di-hydro-1H-imidazol-3-ium) is essentially planar with an r.m.s. deviation of 0.015 Å. In the crystal, the anions and cations are linked via N-H⋯O hydrogen bonds, forming sheets parallel to the ab plane. The sheets are linked via O-H⋯O hydrogen bonds involving the water mol-ecule, forming a three-dimensional framework. Within the framework, there are C-H⋯O hydrogen bonds present. The title mol-ecular salt displays anti-convulsant and hypnotic activities.
在标题水合分子盐C4H8N3O(+)·C12H9N4O7 (-)·H2O [系统名称：2-氨基-1-甲基-4-氧代-4,5-二氢-1H-咪唑-3-鎓 5-(2,4-二硝基苯基)-1,3-二甲基-2,6-二氧代-1,2,3,6-四氢嘧啶-4-醇一水合物] 的阴离子中，2,4-二硝基苯环相对于嘧啶环的平均平面倾斜43.24 (8)° [均方根偏差 = 0.37 Å]。肌酸鎓阳离子（2-氨基-1-甲基-4-氧代-4,5-二氢-1H-咪唑-3-鎓）的五元环基本呈平面状，均方根偏差为0.015 Å。在晶体中，阴离子和阳离子通过N-H⋯O氢键相连，形成平行于ab平面的片层。这些片层通过涉及水分子的O-H⋯O氢键相连，形成三维框架。在该框架内，存在C-H⋯O氢键。标题分子盐具有抗惊厥和催眠活性。
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