Crystal structure of methyl paraben polymorph II

Abstract

The single crystal X-ray structure of a second polymorph of methyl paraben was determined after 80 years of the indication of its existence. The X-ray crystal structure, calculated powder diffraction lines, molecular packing, and thermal behavior visualized under a hot stage microscope for this second polymorph are distinctly different from those of the reported crystal structure(s). 2D fingerprint plots as Hirshfeld surfaces of these two polymorphs highlight the differences in hydrogen bonding and aromatic interactions. The crystal structure of methyl paraben polymorph II is similar to the layered structure of ethyl and propyl paraben. The X-ray crystal structure of a second polymorph in parabens is reported for the first time.(Figure Presented) © 2011 American Chemical Society.