Crystal structure of 2,5-di-hydroxy-terephthalic acid from powder diffraction data.

ABSTRACT: The crystal structure of anhydrous 2,5-dhy-droxy-terephthalic acid, C₈H₆O₆, was solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The published structure of 2,5-di-hydroxy-terephthalic acid dihydrate was also optimized. The carb-oxy-lic acid groups form strong hydrogen bonds, which form centrosymmetric rings with graph set R ² ₂(8). These hydrogen bonds link the mol-ecules into chains along [011]. There is an intra-molecular O-H⋯O hydrogen bond between the hydroxyl group and the carbonyl group of the carb-oxy-lic acid. The hydrogen bonding in the dihydrate is very different. Although the intra-molecular hy-droxy/carb-oxy-lic acid hydrogen bond is present, the wa

SUBMITTER: Vegetabile JD 

PROVIDER: S-EPMC9535832 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature