NMRX aspirin polymorphs cif-files.zip (174.98 kB)
Dataset for: Identifying Aspirin Polymorphs from Combined DFT-Based Crystal Structure Prediction and Solid-State NMR
dataset
posted on 2020-01-04, 06:54 authored by Renny Mathew, Karolina A Uchman, Lydia Gkoura, Chris J Pickard, Maria BaiasA combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of Ab Initio Random Structure Searching (AIRSS), a DFT-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of NMR parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation (RMSD) between experimental and calculated 1H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.