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

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 Pca2(1) Form I (previously repo...

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Detalles Bibliográficos
Autores principales: Rue, Kelly L., Niu, Guodong, Li, Jun, Raptis, Raphael G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9374539/
https://www.ncbi.nlm.nih.gov/pubmed/35968538
http://dx.doi.org/10.3390/cryst12050579
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author Rue, Kelly L.
Niu, Guodong
Li, Jun
Raptis, Raphael G.
author_facet Rue, Kelly L.
Niu, Guodong
Li, Jun
Raptis, Raphael G.
author_sort Rue, Kelly L.
collection PubMed
description 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 Pca2(1) Form I (previously reported) and the monoclinic P2(1)/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.
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spelling pubmed-93745392022-08-12 Crystal Structure Determination and Hirshfeld Analysis of a New Alternariol Packing Polymorph Rue, Kelly L. Niu, Guodong Li, Jun Raptis, Raphael G. Crystals (Basel) Article 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 Pca2(1) Form I (previously reported) and the monoclinic P2(1)/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. 2022-05 2022-04-21 /pmc/articles/PMC9374539/ /pubmed/35968538 http://dx.doi.org/10.3390/cryst12050579 Text en https://creativecommons.org/licenses/by/4.0/This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Rue, Kelly L.
Niu, Guodong
Li, Jun
Raptis, Raphael G.
Crystal Structure Determination and Hirshfeld Analysis of a New Alternariol Packing Polymorph
title Crystal Structure Determination and Hirshfeld Analysis of a New Alternariol Packing Polymorph
title_full Crystal Structure Determination and Hirshfeld Analysis of a New Alternariol Packing Polymorph
title_fullStr Crystal Structure Determination and Hirshfeld Analysis of a New Alternariol Packing Polymorph
title_full_unstemmed Crystal Structure Determination and Hirshfeld Analysis of a New Alternariol Packing Polymorph
title_short Crystal Structure Determination and Hirshfeld Analysis of a New Alternariol Packing Polymorph
title_sort crystal structure determination and hirshfeld analysis of a new alternariol packing polymorph
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9374539/
https://www.ncbi.nlm.nih.gov/pubmed/35968538
http://dx.doi.org/10.3390/cryst12050579
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