The Peculiar H-Bonding Network of 4-Methylcatechol: A Coupled Diffraction and In Silico Study
Mattia Lopresti,
Luca Palin,
Giovanni Calegari
et al.
Abstract:The crystal structure of 4-methylcatechol (4MEC) has, to date, never been solved, despite its very simple chemical formula C7O2H8 and the many possible applications envisaged for this molecule. In this work, this gap is filled and the structure of 4MEC is obtained by combining X-ray powder diffraction and first principle calculations to carefully locate hydrogen atoms. Two molecules are present in the asymmetric unit. Hirshfeld analysis confirmed the reliability of the solved structure, since the two molecules… Show more
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