Crystal Structures of Large Volume Commercial Pharmaceuticals
Session Number
Project ID: CHEM 01
Advisor(s)
Dr. Joseph T. Golab; Illinois Mathematics and Science Academy
Dr. James A. Kaduk; North Central College
Discipline
Chemistry
Start Date
22-4-2020 9:45 AM
End Date
22-4-2020 10:00 AM
Abstract
The purpose of this project is to determine the crystal structures of commercial pharmaceuticals using X-ray powder diffraction data and computational chemistry techniques. We have analyzed new compounds and compounds with unpublished structures: ceftriaxone sodium hemiheptahydrate and pimecrolimus. Knowledge of the crystal structure helps rationalize chemical and biological properties, and also facilitates qualitative and quantitative phase analysis. We have solved and refined the crystal structures using Monte Carlo simulated annealing, Rietveld refinement, and density functional theory (DFT) geometry optimizations. We will present the structures and discuss their intermolecular bonding in the solid state, particularly hydrogen bonding. By understanding the structure of these compounds and how they interact with themselves, we can predict how they might interact with human biological pathways, knowledge which is essential in the creation of new pharmaceuticals.
Crystal Structures of Large Volume Commercial Pharmaceuticals
The purpose of this project is to determine the crystal structures of commercial pharmaceuticals using X-ray powder diffraction data and computational chemistry techniques. We have analyzed new compounds and compounds with unpublished structures: ceftriaxone sodium hemiheptahydrate and pimecrolimus. Knowledge of the crystal structure helps rationalize chemical and biological properties, and also facilitates qualitative and quantitative phase analysis. We have solved and refined the crystal structures using Monte Carlo simulated annealing, Rietveld refinement, and density functional theory (DFT) geometry optimizations. We will present the structures and discuss their intermolecular bonding in the solid state, particularly hydrogen bonding. By understanding the structure of these compounds and how they interact with themselves, we can predict how they might interact with human biological pathways, knowledge which is essential in the creation of new pharmaceuticals.