Crystal structure of creatininium 5-(2,4-di-nitro-phen-yl)-1,3-di-methyl-barbiturate monohydrate: a potential anti-convulsant agent.

ABSTRACT: 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.

SUBMITTER: Poornima Devi P 

PROVIDER: S-EPMC4908519 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature