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

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.

SUBMITTER: Rue KL

PROVIDER: S-EPMC9374539 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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

Rue Kelly L KL Niu Guodong G Li Jun J Raptis Raphael G RG

Crystals 20220421 5

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 For ...[more]

PMID: 35968538

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