Complex Transitions between Dihydrate and Anhydrate Forms of Ectoine - Unexpected Behavior of A Highly Hygroscopic Compatible Solute in the Solid State

The crystalline dihydrate of the compatible solute ectoine undergoes a loss of water at ambient conditions and transforms into a highly hygroscopic anhydrate form. This unexpected transition is studied combining single-crystal and powder X-ray, single crystal neutron diffraction measurements and quantum mechanical calculations. Overall, our study provides a rationale for the important uptake and loss of water by ectoine in the solid state.