Title of article :
Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate
Author/Authors :
Kathiravan, Perumal Crystal Growth Laboratory, PG and Research Department of Physics - Periyar EVR Government College (Autonomous), India , Balakrishnan, Thangavelu Crystal Growth Laboratory, PG and Research Department of Physics - Periyar EVR Government College (Autonomous), India , Venkatesan, Perumal Laboratorio de Polímeros - Centro de Química Instituto de Ciencias - Benemérita Universidad Autónoma de Puebla (BUAP) - Complejo de Ciencias, Mexico , Ramamurthi, Kandasamy Crystal Growth and Thin Film Laboratory - Department of Physics and Nanotechnology, India , Percino, María Judith Laboratorio de Polímeros - Centro de Química Instituto de Ciencias - Benemérita Universidad Autónoma de Puebla (BUAP) - Complejo de Ciencias, Mexico , Thamotharan, Subbiah Biomolecular Crystallography Laboratory - Department of Bioinformatics - School of Chemical and Biotechnology, India
Abstract :
In the title molecular salt, C9H12NO4+·Br−·C9H11NO4, one of the dopa molecules is in the cationic form in which the α-amino group is protonated and the α-carboxylic acid group is uncharged, while the second dopa molecule is in the zwitterion form. The Br− anion occupies a special position and is located on a twofold rotation axis. The two dopa molecules are interconnected by short O—H⋯O hydrogen bonds. In the crystal, the various units are linked by O—H⋯O, N—H⋯Br and N—H⋯O hydrogen bonds, forming a three-dimensional framework. The title compound was refined as an inversion twin with an absolute structure parameter of 0.023 (8).
Keywords :
crystal structure , Hirshfeld surfaces , hydrogen bonding , cyclic N—H⋯Br hydrogen bonds , dopa
