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

Author:

Rue Kelly L.,Niu Guodong,Li JunORCID,Raptis Raphael G.ORCID

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.

Funder

National Institutes of Health

U.S. Nuclear Regulatory Commission

Publisher

MDPI AG

Subject

Inorganic Chemistry,Condensed Matter Physics,General Materials Science,General Chemical Engineering

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