Abstract
Purpose: To determine the conformation as well as imine double bond configuration of the anti-Candida oximino ester, 3-(1H-imidazol-1-yl)-1-phenyl-propan-1-one O-3-chlorobenzoyl oxime.
Methods: The titled compound was synthesized in a four-step reaction sequence using acetophenone as a starting material. Spectral analysis, viz, nuclear magnetic resonance (1H NMR and 13C NMR spectroscopy) and mass spectrometry (MS) confirmed the chemical structure of the synthesized compounds. Subsequently, single crystals of the titled compound were subjected to x-ray crystallographic analysis.
Results: The single crystal x-ray crystallography of the investigated anti-Candida agent revealed its conformation and the (E)-configuration of its imine double bond. The titled compound crystallizes in the monoclinic space group P2(1/c) with a = 11.1894 (2)angstrom, b = 19.5577 (4)angstrom, c = 8.2201 (2)angstrom, beta = 104.919 (2)degrees, V = 1738.24 (6)angstrom(3), Z = 4. The molecules are packed in crystal structure by weak non-classical intermolecular hydrogen C2-H2A center dot center dot center dot O2 interactions.
Conclusion: X-ray crystallography analysis confirms the (E)-configuration of the titled compound.