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

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Guerain, Mathieu | Affouard, Frédéric | Henaff, Charline | Dejoie, Catherine | Danede, Florence | Siepmann, Juergen | Siepmann, Florence | Willart, Jean-François

Edité par CCSD ; International Union of Crystallography -

International audience. 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.

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