V. Arun, G. Preetha, S. Manju
Mar 12, 2011
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Journal
Journal of Chemical Crystallography
Abstract
The title compound, C20H17N5O2·2H2O, was synthesized by the condensation of 3-hydroxyquinoxaline-2-carboxaldehyde with 4-aminoantipyrine. The crystal structure was determined at 100 K. The molecule crystallizes in the amide tautomeric form with two molecules of lattice water in the trigonal space group P$$ \overline{3} $$ with a = 19.651(2) Å, c = 8.831(2) Å, Z = 6, V = 2953.3(9) Å3. Molecules assemble into a triple helix by intermolecular hydrogen bonds. The pitch distance of the helix is 26.493 Å. DFT calculations on gas phase models reveal that the iminol form of the compound is relatively stable by 3.1 kJ mol−1.Graphical AbstractTitle compound, which was formed by the condensation of 3-hydroxyquinoxaline-2-carboxaldehyde and 4-aminoantipyrine, shows hydrogen bonded triple helix in the crystal lattice