Abstract
The asymmetric unit of the title salt C3H10N+·C10H5N4O7 −·0.125H2O [trivial name: trimethylammonium 5-(2,4-dinitrophenyl)barbiturate 0.125-hydrate], contains two independent cations, two independent anions and a 0.25-occupancy solvent water molecule. In one of the cations, the C atoms are disordered over two sets of sites with refined occupancies of 0.538 (8) and 0.462 (8). In the anions, the dihedral angles between the pyrimidine and benzene rings are 42.77 (6) and 46.55 (7)°. In the crystal, N—H⋯O hydrogen bonds connect anions and cations into chains along [010]. Within these chains, R 2 2(8) ring motifs are formed by inversion-related barbiturate anions. The H atoms of the partial occupancy water molecule were not located nor included in the refinement.
Highlights
The asymmetric unit of the title salt C3H10N+C10H5N4O70.125H2O [trivial name: trimethylammonium 5-(2,4-dinitrophenyl)barbiturate 0.125-hydrate], contains two independent cations, two independent anions and a 0.25-occupancy solvent water molecule
For the biological activity of carbanionic sigma complexes related to the title compound, see: Kalaivani et al
We report another new type of carbanionic sigma complex which is a pyrimidine derivative, isolated from the ethanolic solutions of 1-chloro-2,4-dinitrobenzene, barbituric acid and trimethylamine
Summary
PG and Research Department of Chemistry, Seethalakshmi Ramaswami College, Tiruchirappalli 620 002, Tamil Nadu, India Key indicators: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.004 Å; Hatom completeness 99%; disorder in solvent or counterion; R factor = 0.045; wR factor = 0.130; data-to-parameter ratio = 10.7.
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