Crystal Structure and Hirshfeld Surface Analysis of Hexakisbenzene

Representatives of the hexasubstituted benzene derivatives, also known as hexa-hosts, have been the subject of extensive studies in solution and in the solid state, including the investigation of their ability to act as artificial receptors for various substrates, as well as detailed conformational...

Full description

Saved in:
Bibliographic Details
Published inMolBank Vol. 2025; no. 2
Main Authors Stapf, Manuel, Seichter, Wilhelm, Mazik, Monika
Format Journal Article
LanguageEnglish
Published MDPI AG 01.06.2025
Subjects
Acetates
Benzene
Crystals
Identification and classification
Methyl groups
Structure
Germany
Online AccessGet full text
ISSN1422-8599
1422-8599
DOI10.3390/M2008

Cover

More Information
Summary:Representatives of the hexasubstituted benzene derivatives, also known as hexa-hosts, have been the subject of extensive studies in solution and in the solid state, including the investigation of their ability to act as artificial receptors for various substrates, as well as detailed conformational analyses. In this paper, we describe the X-ray crystal structure of hexakis(acetoxymethyl)benzene (1 ), a member of the above class of compounds. The molecules of 1 adopt an aaabbb conformation, in which three side-arms point to the same face of the central benzene ring, while the other three point in the opposite direction. As the compound lacks strong hydrogen bond donors, C–H···O hydrogen bonds connect the molecules to a three-dimensional supramolecular network. According to the Hirshfeld surface analysis, the H∙∙∙O/O∙∙∙H interactions represent the major contribution of the molecular Hirshfeld surface.
ISSN:1422-8599
1422-8599
DOI:10.3390/M2008