From Powders to Single Crystals: A Crystallographer's Toolbox for Small-Molecule Structure Determination.

ABSTRACT: Although the crystal structures of small-molecule compounds are often determined from single-crystal X-ray diffraction (scXRD), recent advances in three-dimensional electron diffraction (3DED) and crystal structure prediction (CSP) methods promise to expand the structure elucidation toolbox available to the crystallographer. Herein, a comparative assessment of scXRD, 3DED, and CSP in combination with powder X-ray diffraction is carried out on two former drug candidate compounds and a multicomponent crystal of a key building block in the synthesis of gefapixant citrate.

SUBMITTER: Newman JA 

PROVIDER: S-EPMC10152450 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature