Three substituted 4-pyrazolylbenzoates: hydrogen-bonded supramolecular structures in one, two and three dimensions

Acta Crystallogr C. 2007 Jan;63(Pt 1):o21-5. doi: 10.1107/S0108270106050360. Epub 2006 Dec 12.

Abstract

The molecules of ethyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate, C13H15N3O2, are linked by two independent N-H...O hydrogen bonds into a chain of edge-fused and alternating R(4)2(8) and R(2)2(20) rings. A combination of N-H...N and N-H...O hydrogen bonds links the molecules of methyl 4-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)benzoate, C15H19N3O2, into sheets of alternating R(2)2(20) and R(6)6(32) rings. In 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid monohydrate, C11H11N3O2.H2O, the molecular components are linked into a three-dimensional framework structure by a combination of five independent hydrogen bonds, two of O-H...N type and one each of O-H...O, N-H...O and N-H...N types.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Azo Compounds / chemistry*
  • Crystallography, X-Ray
  • Hydrogen Bonding
  • Models, Molecular
  • Molecular Conformation

Substances

  • Azo Compounds