Hydrogen Bonded Triple Helical Structure of 3-Hydroxyquinoxaline-2-carboxalidine-4-aminoantipyrine |
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| Authors: | V Arun G P Preetha S Manju A R Biju K K M Yusuff |
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| Institution: | (1) Department of Applied Chemistry, Cochin University of Science and Technology, Cochin, 682 022, Kerala, India;(2) School of Chemistry, University of Hyderabad, Hyderabad, 500 046, India;(3) The Department of Chemistry, Sir Syed College, Taliparamba, 670 142, India; |
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| Abstract: | 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
`3] \overline{3} with a = 19.651(2) ?, c = 8.831(2) ?, Z = 6, V = 2953.3(9) ?3. Molecules assemble into a triple helix by intermolecular hydrogen bonds. The pitch distance of the helix is 26.493 ?. DFT
calculations on gas phase models reveal that the iminol form of the compound is relatively stable by 3.1 kJ mol−1. |
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