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Structural aspects of phencyclidines: crystal structure and quantum mechanical calculations for 1-[1-(2-thienyl)cyclohexyl] piperidine and its hydrochloride |
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| Authors: | P Singh LA JonesCK Foley PS WhiteLG Pedersen |
| Institution: | a North Carolina Central University, Durham, NC 27707, USA b Laboratory of Structural Biology, National Institute of Environmental Health Sciences, P.O. Box 12233, Research Triangle Park, NC 27709, USA c Department of Chemistry, North Carolina State University, Raleigh, NC 27685, USA d Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3290, USA |
| Abstract: | Crystal structure determinations for neutral and protonated phencyclidine, 1-1-(2-thienyl)cyclohexyl] piperidine, show that the piperidine-axial conformer on the cyclohexane ring is present in the neutral compound, and that the piperidine-equatorial conformer in the protonated species. Quantum mechanical calculations in vacuo using ab initio techniques also arrive at the same conclusion. A search of the crystallographic literature via the Cambridge structural database reveals that all protonated phencyclidines assume the piperidine-equatorial conformation, and most neutral phencyclidines assume the piperidine-axial conformation. |
| Keywords: | Phencyclidines 1-[1-(2-Thienyl)cyclohexyl] piperidine TCP· HCl Ab initio X-ray |
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