The crystal structures of methoxmetamine hydrochloride and methoxetamine hydrochloride determined from laboratory X-ray powder diffraction data contained in the Powder Diffraction File™
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F25%3A43934201" target="_blank" >RIV/60461373:22330/25:43934201 - isvavai.cz</a>
Nalezeny alternativní kódy
RIV/44555601:13440/25:43899681
Výsledek na webu
<a href="https://www.cambridge.org/core/journals/powder-diffraction/article/crystal-structures-of-methoxmetamine-hydrochloride-and-methoxetamine-hydrochloride-determined-from-laboratory-xray-powder-diffraction-data-contained-in-the-powder-diffraction-file/5B7C736A647521FE3851B974117A94AF" target="_blank" >https://www.cambridge.org/core/journals/powder-diffraction/article/crystal-structures-of-methoxmetamine-hydrochloride-and-methoxetamine-hydrochloride-determined-from-laboratory-xray-powder-diffraction-data-contained-in-the-powder-diffraction-file/5B7C736A647521FE3851B974117A94AF</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1017/S0885715625100948" target="_blank" >10.1017/S0885715625100948</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
The crystal structures of methoxmetamine hydrochloride and methoxetamine hydrochloride determined from laboratory X-ray powder diffraction data contained in the Powder Diffraction File™
Popis výsledku v původním jazyce
The crystal structures of two arylcyclohexylamine derivatives - methoxmetamine<middle dot>HCl (2-(3-methoxyphenyl)-2-(methylamino)cyclohexan-1-one hydrochloride, MMXE<middle dot>HCl) and methoxetamine<middle dot>HCl (2-(ethylamino)-2-(3-methoxyphenyl)cyclohexan-1-one hydrochloride, MXE<middle dot>HCl) - have been determined using laboratory X-ray powder diffraction data contained in the Powder Diffraction File (TM). MMXE<middle dot>HCl and MXE<middle dot>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<middle dot>HCl and MXE<middle dot>HCl was carried out with DASH, and the Rietveld refinements were performed with TOPAS Academic in monoclinic unit cells. The parameters obtained for MMXE<middle dot>HCl were a = 15.0429(5) & Aring;, b = 14.0721(5) & Aring;, c = 6.5716(2) & Aring;, beta = 90.9864(14)degrees, and V = 1,390.91(8) & Aring;3, with Z = 4 and space group P21/n. The parameters obtained for MXE<middle dot>HCl were a = 8.7772(5) & Aring;, b = 9.9528(7) & Aring;, c = 8.5841(6) & Aring;, beta = 100.276(3)degrees, and V = 737.86(8) & Aring;3, with Z = 2 and space group P21. The structures were validated by dispersion-corrected DFT calculations. Hirshfeld surface analysis and fingerprint plots calculations are also reported.
Název v anglickém jazyce
The crystal structures of methoxmetamine hydrochloride and methoxetamine hydrochloride determined from laboratory X-ray powder diffraction data contained in the Powder Diffraction File™
Popis výsledku anglicky
The crystal structures of two arylcyclohexylamine derivatives - methoxmetamine<middle dot>HCl (2-(3-methoxyphenyl)-2-(methylamino)cyclohexan-1-one hydrochloride, MMXE<middle dot>HCl) and methoxetamine<middle dot>HCl (2-(ethylamino)-2-(3-methoxyphenyl)cyclohexan-1-one hydrochloride, MXE<middle dot>HCl) - have been determined using laboratory X-ray powder diffraction data contained in the Powder Diffraction File (TM). MMXE<middle dot>HCl and MXE<middle dot>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<middle dot>HCl and MXE<middle dot>HCl was carried out with DASH, and the Rietveld refinements were performed with TOPAS Academic in monoclinic unit cells. The parameters obtained for MMXE<middle dot>HCl were a = 15.0429(5) & Aring;, b = 14.0721(5) & Aring;, c = 6.5716(2) & Aring;, beta = 90.9864(14)degrees, and V = 1,390.91(8) & Aring;3, with Z = 4 and space group P21/n. The parameters obtained for MXE<middle dot>HCl were a = 8.7772(5) & Aring;, b = 9.9528(7) & Aring;, c = 8.5841(6) & Aring;, beta = 100.276(3)degrees, and V = 737.86(8) & Aring;3, with Z = 2 and space group P21. The structures were validated by dispersion-corrected DFT calculations. Hirshfeld surface analysis and fingerprint plots calculations are also reported.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
20500 - Materials engineering
Návaznosti výsledku
Projekt
<a href="/cs/project/VK01010212" target="_blank" >VK01010212: Nové psychoaktivní substance: forenzně-toxikologické výzkumné centrum</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2025
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
POWDER DIFFRACTION
ISSN
0885-7156
e-ISSN
1945-7413
Svazek periodika
40
Číslo periodika v rámci svazku
4
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
12
Strana od-do
257-268
Kód UT WoS článku
001626899200001
EID výsledku v databázi Scopus
2-s2.0-105023692142