The crystal structures of methoxmetamine hydrochloride and methoxetamine hydrochloride determined from laboratory X-ray powder diffraction data contained in the Powder Diffraction File ™
Analio Dugarte-Dugarte, Jacco van de Streek, Graciela Dı́az de Delgado, Joel W. Reid, Bronislav Jurásek, Martin Kuchař, Martin Babor, José Miguel Delgado
Powder Diffraction December 1, 2025 DOI: 10.1017/s0885715625100948 via OpenAlex
Summary
AI-generated from the abstractThe crystal structures of two arylcyclohexylamine derivatives, methoxmetamine hydrochloride (MMXE·HCl) and methoxetamine hydrochloride (MXE·HCl), were determined using laboratory X-ray powder diffraction data. Both compounds are known for anesthetic and sedative effects and have been used illicitly as recreational drugs. Structure determination was performed with DASH software and Rietveld refinements with TOPAS Academic, yielding monoclinic unit cells. For MMXE·HCl, the parameters were a = 15.0429(5) Å, b = 14.0721(5) Å, c = 6.5716(2) Å, β = 90.9864(14)°, V = 1,390.91(8) ų, with Z = 4 and space group P2₁/n. For MXE·HCl, the parameters were a = 8.7772(5) Å, b = 9.9528(7) Å, c = 8.5841(6) Å, β = 100.276(3)°, V = 737.
Study at a glance
| Characteristics | Crystal structure determination Peer reviewed |
|---|---|
| Keywords | Powder diffraction Monoclinic crystal system Crystal structure Rietveld refinement Hydrochloride |
| Key finding | The crystal structures of MMXE·HCl and MXE·HCl were determined using X-ray powder diffraction, with MMXE·HCl crystallizing in space group P2₁/n and MXE·HCl in space group P2₁. |
Abstract
Abstract The crystal structures of two arylcyclohexylamine derivatives – methoxmetamine·HCl (2-(3-methoxyphenyl)-2-(methylamino)cyclohexan-1-one hydrochloride, MMXE·HCl) and methoxetamine·HCl (2-(ethylamino)-2-(3-methoxyphenyl)cyclohexan-1-one hydrochloride, MXE·HCl) – have been determined using laboratory X-ray powder diffraction data contained in the Powder Diffraction File ™ . MMXE·HCl and MXE·HCl exhibit anesthetic and sedative effects and have been illicitly used as recreational drugs due to their dissociative hallucinogenic and euphoriant effects. The structure determination of MMXE·HCl and MXE·HCl was carried out with DASH, and the Rietveld refinements were performed with TOPAS Academic in monoclinic unit cells. The parameters obtained for MMXE·HCl were a = 15.0429(5) Å, b = 14.0721(5) Å, c = 6.5716(2) Å, β = 90.9864(14)°, and V = 1,390.91(8) Å 3 , with Z = 4 and space group P 2 1 / n. The parameters obtained for MXE·HCl were a = 8.7772(5) Å, b = 9.9528(7) Å, c = 8.5841(6) Å, β = 100.276(3)°, and V = 737.86(8) Å 3 , with Z = 2 and space group P 2 1 . The structures were validated by dispersion-corrected DFT calculations. Hirshfeld surface analysis and fingerprint plots calculations are also reported.