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 (C 17 H 17 ClO 6 ) was tested by both powder and single-crystal X-ray diffraction. Lattice parameters of griseofulvin are α=90. 0°, a=b=8.9757 Å, c=19.9345 Å, V=1605.99 Å 3 from powder data coinciding with α=90.0°, a=b=8.9714 Å, c=19.8848 Å, V=1600.46 Å 3 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.griseofulvin, crystal structure, powder X-ray diffraction, single-crystal X-ray diffraction Citation:Pan Q Q, Guo P, Duan J, et al. Comparative crystal structure determination of griseofulvin: Powder X-ray diffraction versus single-crystal X-ray diffraction.

A comparative study of the crystal structures of 2-(4-(2-(4-(3-chlorophenyl)pipera -zinyl)ethyl) benzyl)isoindoline-1,3-dione by synchrotron radiation X-ray powder diffraction and single-crystal X-ray diffraction

“…Therefore, in this paper, we presented the crystal structure of compound 1 that were analyzed by both single-crystal X-ray diffraction (SXRD) and synchrotron radiation X-ray powder diffraction (PXRD), while the powder diffraction data were solved by the simulated annealing method and was further verified by rigid-body Rietveld refinement, and the single-crystal diffraction data were solved by direct methods and refined with full-matrix least-squares techniques [13][14][15][16]. Very little work had been done in comparing the crystal structure data, such as bond length and bond angle, obtained from these two approaches.Li and his co-workers reported a comparative study of the crystal structure data of griseofulvin obtained from SXRD and PXRD [17]. In this research, we showed an improved result with a sub-1% deviation between most of the crystal structure data of compound 1 obtained from PXRD and SXRD.…”

X-ray powder diffraction data for gemcitabine, C9H11F2N3O4

“…The d-values were calculated using CuK α 1 radiation (λ = 1.540 56 Å). (Pan et al, 2012). MC/SA search algorithm in the Powder Solve package (Engel et al, 1999) was used to constantly adjust the conformation, position, and orientation of the trial model in a unit cell of gemcitabine.…”

Elucidation of Compression-Induced Surface Crystallization in Amorphous Tablets Using Sum Frequency Generation (SFG) Microscopy

“…There are three polymorphs (forms I, II, and III) that have been reported for griseofulvin (33). Amorphous griseofulvin prepared by quench cooling with a melting period less than 10 min has been consistently demonstrated to recrystallize to the crystalline form I, which consists of a tetragonal cell and a P4 1 space group that is noncentrosymmetric (29,30,34).…”