Structure determination of riboflavin by synchrotron high-resolution powder X-ray diffraction

The crystal structure of the stable form of vitamin B2 or riboflavin (C17H20N4O6) was solved using high-resolution powder X-ray diffraction (PXRD). The high-resolution PXRD pattern of riboflavin was recorded at room temperature at the European Synchrotron Radiation Facility (Grenoble, France). The starting structural model was generated using a Monte Carlo simulated annealing method. The final structure was obtained through Rietveld refinement. The positions of the H atoms belonging to hydroxy groups were estimated from computational energy minimizations. The symmetry is orthorhombic with the space group P212121 and the following lattice parameters: a   = 20.01308, b   = 15.07337 and c   = 5.31565   Å .
Source: Acta Crystallographica Section C - Category: Chemistry Authors: Tags: powder diffraction crystal structure riboflavin Monte Carlo simulated annealing computational energy minimization API synchrotron research papers Source Type: research