5-Acetyl-4-(3-hy-droxy-phen-yl)-6-methyl-1,2,3,4-tetra-hydro-pyrimidin-2-one-tris-(hy-droxy-meth-yl)ammonium chloride (2/1).

ABSTRACT: The asymmetric unit of the title compound, 2C13H14N2O3·C3H10NO3 (+)·Cl(-), contains two independent mol-ecules (A and B) of the title pyrimidine derivative and one ion-pair of tris-(hy-droxy-meth-yl)ammonium chloride. The pyrimidine ring in each pyrimidine derivative has a half-chair conformation. Its mean plane is inclined to the benzene ring by 87.2?(3)° in mol-ecule A and 85.7?(2)° in mol-ecule B. In the crystal, the pyrimidine derivatives are connected to each other by N-H?O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked via O-H-Cl hydrogen bonds, forming corrugated sheets lying parallel to the bc plane. The sheets are linked via C-H?O hydrogen bonds, forming a three-dimensional framework. The tris-(hy-droxy-meth-yl)ammonium chloride mol-ecules are located in the cages of the framework. There are also further C-H?O hydrogen bonds and C-H?? inter-actions present in the three-dimensional framework structure. Both the cation and chloride anion of the tris-(hy-droxy-meth-yl)ammonium chloride ion pair are disordered over two positions, with a refined occupancy ratio of 0.418?(8):0.582?(8) for the cation and 0.71?(4):0.29?(4) for the anion.

SUBMITTER: Huq CA 

PROVIDER: S-EPMC3885040 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature