M. Szafran, A. Komasa, E. Bartoszak-Adamska
Feb 17, 2007
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2
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Journal
Journal of Molecular Structure
Abstract
Abstract 4-Piperidinecarboxylic acid hydrochloride, 4PCAH·Cl, has been characterized by single crystal X-ray diffraction, B3LYP/6-31G(d,p) calculations, and FTIR spectrum. The crystals of the title compound at room temperature are orthorhombic, space group P 2 1 2 1 2 1 , with a = 7.0504(4), b = 7.5070(5), c = 15.3110(9) A, V = 810.37(9) A 3 , and Z = 4. The piperidine ring is protonated and adopts a chair conformation with the COOH group in the equatorial position. In the crystal structure, the Cl − anion is connected with the carboxyl group via an O C O H⋯Cl − hydrogen bond of 3.022(2) A. The Cl − anion is additionally engaged in two N(1) + H⋯Cl − hydrogen bonds (3.168(2) and 3.186(2) A) and one relatively short N(1) + ⋯Cl − electrostatic interaction (4.603(2) A). Five conformers of the title compound have been examined by the B3LYP/6-31G(d,p) method. Powder FTIR spectra of the title compound and its deuterated analogue are consistent with the X-ray structure.