Single-crystal structure determination of psilocybin after dehydration.
Sonya K. Emmett, Lee Cameron, Mark Hestermann, Darren C Holland, Simon Kessler, Luke McFarlane, Y. Chooi, S. Moggach
Acta Crystallographica Section C Structural Chemistry August 7, 2026 DOI: 10.1107/s2053229626007692 (opens in new tab)
Study at a glance
AI-extracted from the abstract| Characteristics | Experimental study Peer reviewed |
|---|---|
| Topics | Psilocybin |
| Key findings | Reports the first single-crystal X-ray diffraction determination of the low-temperature anhydrous phase of psilocybin, providing high-resolution structural models before and after in situ dehydration to compare lattice changes. |
Abstract
The crystal structure of the known low-temperature anhydrous phase of psilocybin {3-[2-(dimethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate, C12H17N2O4P} is reported. While the structure was previously characterized using powder X-ray diffraction, this study describes the first determination via single-crystal X-ray diffraction. High-resolution structural models were obtained both before and after in situ dehydration, allowing for a direct comparison of the lattice response to water loss.