Single-crystal X-ray diffraction is essential in materials science for crystal structure analysis, phase identification, and stress analysis. It enables precise atomic-level characterization, supports rational material design, and is advancing with new technologies like synchrotron radiation and AI-assisted structure determination.

Different crystal forms of the same drug may differ significantly in appearance, solubility, melting point, etc., affecting the stability, production, bioavailability, and safety of the drug.

Unlike powder XRD, which is widely used in the late stage of drug development and production, single crystal X-ray diffraction technology plays an important role in the early and middle stages of drug development.