Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts.
Journal
Chemical science
ISSN: 2041-6520
Titre abrégé: Chem Sci
Pays: England
ID NLM: 101545951
Informations de publication
Date de publication:
24 Feb 2020
24 Feb 2020
Historique:
entrez:
14
6
2021
pubmed:
24
2
2020
medline:
24
2
2020
Statut:
epublish
Résumé
Alternative ('repeat') determinations of organic crystal structures deposited in the Cambridge Structural Database are analysed to characterise the nature and magnitude of the differences between structure solutions obtained by diffraction methods. Of the 3132 structure pairs considered, over 20% exhibited local structural differences exceeding 0.25 Å. In most cases (about 83%), structural optimisation using density functional theory (DFT) resolved the differences. Many of the cases where distinct and chemically significant structural differences remained after optimisation involved differently positioned hydroxyl groups, with obvious implications for the correct description of hydrogen bonding.
Identifiants
pubmed: 34122800
doi: 10.1039/c9sc04964a
pii: c9sc04964a
pmc: PMC8157514
doi:
Types de publication
Journal Article
Langues
eng
Pagination
2987-2992Informations de copyright
This journal is © The Royal Society of Chemistry.
Déclaration de conflit d'intérêts
There are no conflicts to declare.
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