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Creatine: Polymorphs Predicted and Found.

Doris E Braun¹, Maria Orlova², Ulrich J Griesser¹

¹Institute of Pharmacy, University of Innsbruck, Innrain 52c, 6020 Innsbruck, Austria.

Crystal Growth & Design

|January 2, 2016

Summary

This summary is machine-generated.

Crystal structure prediction successfully identified new forms of creatine (CTN), a poorly soluble compound. This research confirmed the thermodynamic room temperature form and stability order of creatine anhydrates.

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Area of Science:

Solid-state chemistry
Crystallography
Computational chemistry

Background:

Creatine (CTN) is a widely used, zwitterionic compound with poor water solubility.
Understanding its solid-state forms is crucial for formulation and stability.

Purpose of the Study:

To predict and characterize hydrate and anhydrate crystal structures of creatine.
To identify novel polymorphs, including the stable room temperature form.
To validate computational methods against experimental data.

Main Methods:

Crystal structure prediction (CSP) using *ab initio* methods.
Experimental characterization using laboratory powder X-ray diffraction.
Determination of heat of hydration to confirm stability order.

Main Results:

Successfully predicted known and novel anhydrate polymorphs of creatine.
Identified the thermodynamic room temperature form.
Computational predictions of stability order were experimentally confirmed.

Conclusions:

Crystal structure prediction is a powerful tool for discovering and characterizing polymorphs of poorly soluble compounds like creatine.
The study elucidated the solid-state landscape of creatine anhydrates.
Validated the accuracy of *ab initio* methods in predicting crystal structures and stability.