Event Title

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 We have analyzed new compounds and compounds with unpublished structures: ceftriaxone sodium hemiheptahydrate and pimecrolimus.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.

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Apr 22nd, 9:45 AM Apr 22nd, 10:00 AM

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 We have analyzed new compounds and compounds with unpublished structures: ceftriaxone sodium hemiheptahydrate and pimecrolimus.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.