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Single-crystal structure determination of psilocybin after dehydration
Sonya K Emmett1, Lee Cameron1, Mark Hestermann2
1School of Molecular Sciences, The University of Western Australia, Perth, WA 6009, Australia.
Acta Crystallographica. Section C, Structural Chemistry
|August 7, 2026
Summary
This study reports the first single-crystal X-ray diffraction structure of anhydrous psilocybin. It reveals how psilocybin
Area of Science:
- Crystallography
- Solid-state chemistry
- Pharmacology
Background:
- Psilocybin is a naturally occurring psychedelic compound.
- Its low-temperature anhydrous phase was previously studied using powder X-ray diffraction.
- Detailed structural information is crucial for understanding its properties.
Purpose of the Study:
- To determine the crystal structure of the anhydrous phase of psilocybin using single-crystal X-ray diffraction.
- To investigate the structural changes in psilocybin upon dehydration.
- To provide high-resolution structural models for comparison.
Main Methods:
- Single-crystal X-ray diffraction.
- In situ dehydration experiments.
- High-resolution structural modeling.
Main Results:
- The first single-crystal X-ray diffraction structure of anhydrous psilocybin is reported.
- Structural models were obtained before and after dehydration.
- The lattice response to water loss was directly compared.
Conclusions:
- Single-crystal X-ray diffraction provides a more detailed structural analysis than powder X-ray diffraction.
- Understanding the structural behavior of psilocybin upon dehydration is important for its handling and formulation.
- This study provides a foundation for further research into psilocybin's solid-state properties.
