Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 12 (December 2013)


organic compounds



su2662 scheme

Acta Cryst. (2013). E69, o1766-o1767    [ doi:10.1107/S1600536813030559 ]

5-Acetyl-4-(3-hy­droxy­phen­yl)-6-methyl-1,2,3,4-tetra­hydro­pyrimidin-2-one-tris­(hy­droxy­meth­yl)ammonium chloride (2/1)

C. A. M. A. Huq, S. Fouzia and M. NizamMohideen

Abstract: The asymmetric unit of the title compound, 2C13H14N2O3·C3H10NO3+·Cl-, contains two independent mol­ecules (A and B) of the title pyrimidine derivative and one ion-pair of tris­(hy­droxy­meth­yl)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 mol­ecule A and 85.7 (2)° in mol­ecule 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(hy­droxy­meth­yl)ammonium chloride mol­ecules are located in the cages of the framework. There are also further C-H...O hydrogen bonds and C-H...[pi] inter­actions present in the three-dimensional framework structure. Both the cation and chloride anion of the tris­(hy­droxy­meth­yl)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.


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