Using Crystal Structure Information to Design New Molecules in a More Intelligent Way

SP Process Development is one of the few commercial suppliers in northern Europe of crystal structures determined with Single crystal X-Ray Diffraction (SXRD).

Knowledge about the crystal structure can help you to tune or tailor your molecule to obtain material with desired properties i.e. structure informatics. SP Process Development is now able to determine crystal structures with a Single Crystal X-Ray Diffraction (SXRD) instrument that is up and running (Figure 2).

SP Process Development is one of the few commercial suppliers in northern Europe of crystal structures determined with SXRD. This technique exploits the fact that X-rays are diffracted by crystals and when suitable single-crystals are available, the 3-dimensional crystal structure can be derived rapidly.

The 3-dimensional crystal structure provides important information about e.g. absolute configuration, processability and molecular structure/conformation. The crystal structure also serves as key input to predictive methods and computational chemistry to investigate properties such as solubility, crystallisability, morphologhy and polymorphism.

 

Figure. 1 Close up view of the experimental setup on the SXRD instrument. The data can be collected from -150 to 100 degrees Celsius and the crystal can continuously be
monitored with video.

 

Figure 2. Centering of the single crystal (crystal seen on the video screen on the left) before data collection on the SXRD instrument.

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Kontaktpersoner

Per H Svensson

Tel: 010-516 65 08

RISE Research Institutes of Sweden, Tel 010-516 50 00, E-post info@ri.se

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