Open AccessHydrogen atom disorder in the crystal structure of o-phenylenediacetic acid
Author(s) -
Lenka Krešáková,
Juraj Kuchár,
Juraj Černák
Publication year - 2020
Publication title -
nova biotechnologica et chimica
Language(s) - English
Resource type - Journals
eISSN - 1339-004X
pISSN - 1338-6905
DOI - 10.36547/nbc.v19i1.583
Subject(s) - chemistry , supramolecular chemistry , hydrogen bond , crystallography , crystal structure , carboxylate , ring (chemistry) , hydrogen , crystal (programming language) , hydrogen atom , atom (system on chip) , group (periodic table) , stereochemistry , molecule , organic chemistry , computer science , programming language , embedded system
H2opda (1) (o-phenylenediacetic acid) was prepared in the form of single crystals. It exhibits molecular crystal structure. The main feature of the supramolecular structure of 1 is formation of hydrogen bonded dimers via a pair of O-H×××O hydrogen bonds. The hydrogen atoms in COOH groups are disordered in 0.67(2):0.33(2) ratio. The conformation of the free acid is characterized by cis arrangement of the carboxylate groups with respect to the plane of the aromatic ring. The powder diffraction pattern of the bulk sample corroborated the phase identity of the commercial material with that of the studied single crystal.