Structure determination of phase II of the antifungal drug griseofulvin by powder X-ray diffraction

Abstract : Two new crystalline polymorphs of the widely used anti­fungal drug griseofulvin (phases II and III), which originate from the crystallization of the melt, have been detected recently. The crystal structure of phase II of griseofulvin {systematic name: (2S,6′R)-7-chloro-2′,4,6-trimeth­oxy-6′-methyl-3H,4′H-spiro­[1-benzo­furan-2,1′-cyclo­hex-2-ene]-3,4′-dione}, C17H17ClO6, has been solved by powder X-ray diffraction (PXRD). The PXRD pattern of this new phase was recorded at room temperature using synchrotron radiation. The starting structural model was generated by a Monte Carlo simulated annealing method. The final structure was obtained through Rietveld refinement with soft restraints for inter­atomic bond lengths and angles, except for the aromatic ring, where a rigid-body constraint was applied. The symmetry is ortho­rhom­bic (space group P212121) and the asymmetric unit contains two mol­ecules.
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https://hal.univ-lille.fr/hal-02333411
Contributeur : Lilloa Université de Lille <>
Soumis le : vendredi 25 octobre 2019 - 12:33:22
Dernière modification le : samedi 26 octobre 2019 - 01:44:20

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Aurélien Mahieu, Jf Willart, Mathieu Guerain, Patrick Derollez, Florence Danede, et al.. Structure determination of phase II of the antifungal drug griseofulvin by powder X-ray diffraction. Acta Crystallographica Section C Structural Chemistry, 2018, Acta Crystallographica Section C Structural Chemistry, 74, pp.321-324. ⟨10.1107/S2053229618001845⟩. ⟨hal-02333411⟩

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