Single crystal X-ray diffraction technology plays an important role in the early and middle stages of drug development. The single crystal X-ray analysis technique can obtain the accurate three-dimensional structure of the sample molecule, especially the determination of the three-dimensional structure of the completely unknown compound molecule independently, and obtain the bond length, bond Angle and dihedral Angle of the bonding atom, and the molecular plane properties. At the same time, it is also an authoritative analytical technique to determine the molecular configuration of chiral drugs and the differential isomer pairs in the molecular stereostructure.
In addition, in the research of crystalline solid chemical drugs, single crystal X-ray analysis technology can not only provide the molecular arrangement of homogeneous heterocrystalline samples, but also give the quantitative values of crystal water and various solvents in the samples, and explain the reasons for the formation of polycrystalline solid chemical drugs. In order to find highly efficient and low toxic crystalline solid chemical drugs, To provide reliable technical support for safe drug use.
