Comparative crystal structure determination of griseofulvin: Powder X-ray diffraction versus single-crystal X-ray diffraction

Abstract

In an attempt to compare crystal structure determination from powder data and single-crystal data, crystal structure of griseofulvin (C17H17ClO6) was tested by both powder and single-crystal X-ray diffraction. Lattice parameters of griseofulvin are a=90.0°, a=b=8.9757 Å, c=19.9345 Å, V=1605.99 Å3 from powder data coinciding with α=90.0°, a=b=8.9714 Å, c=19.8848 Å, V=1600.46 Å3 from single-crystal data. Main processes of structure elucidating of griseofulvin by the two approaches were analyzed. Powder X-ray diffraction was demonstrated to be a powerful auxiliary implement to single-crystal X-ray diffraction in structure characterization, and its application can be popularized in the field of structure research of small organic molecules.