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

Abstract : 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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Soumis le : mardi 7 décembre 2021 - 16:20:53
Dernière modification le : mardi 4 janvier 2022 - 06:31:27

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Mathieu Guerain, Frédéric Affouard, Charline Henaff, Catherine Dejoie, Florence Danede, et al.. Structure determination of riboflavin by synchrotron high-resolution powder X-ray diffraction. Acta Crystallographica Section C Structural Chemistry, International Union of Crystallography, 2021, Acta Crystallographica Section C Structural Chemistry, 77 (12), pp.800-806. ⟨10.1107/s2053229621012171⟩. ⟨hal-03469379⟩

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