Crystal structure dataset of chemical constituents of Traditional Chinese medicines

The crystal structure dataset of the chemical constituents of Traditional Chinese medicine was collected and recorded from the journal literatures, the crystal structure and chemical constituents were integrated through compounds. In this dataset, 527 kinds of Traditional Chinese medicines, 270 kinds of compounds and 345 crystal structure CIF data were collected, and the corresponding relationships among the three data were established. The crystal structure dataset of chemical components of Traditional Chinese medicines can provide useful help for pharmaceutical chemists and pharmacists in pharmaceutical research.