Crystal Structure Determination and Hirshfeld Analysis of a New Alternariol Packing Polymorph

Crystals (Basel). 2022 May;12(5):579. doi: 10.3390/cryst12050579. Epub 2022 Apr 21.

Abstract

A new polymorph of the mycotoxin alternariol is reported and characterized by single crystal X-ray diffraction. Structural data, Hirshfeld surface analysis, and 2D fingerprint plots are used to compare differences in the intermolecular interactions of the orthorhombic Pca21 Form I (previously reported) and the monoclinic P21/c Form II (herein reported). The polymorphs have small differences in planarity-7.55° and 2.19° between the terminal rings for Form I and Form II, respectively-that brings about significant differences in the crystal packing and O-H … H interactions.

Keywords: Hirshfeld analysis; alternariol; polymorph.