Z. Dega‐Szafran, G. Dutkiewicz, Z. Kosturkiewicz
May 2, 2005
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0
Influential Citations
12
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract Crystal structure of the 1:1 complex of 1-piperidineacetic acid (PAA) with 2,6-dichloro-4-nitrophenol (DCNP) has been solved by X-ray diffraction. The crystals are triclinic, space group P 1 ¯ with a =7.609(2), b =9.456(2), c= 11.206(2) A, α =103.77(3)°, β =103.21(3)°, γ =96.48(3)°, Z =2 and R =0.0378. PAA is linked with DCNP through the O − ⋯HO hydrogen bond of 2.469(2) A. Two such complexes form a centrosymmetric dimer, (PAA·DCNP) 2 , in which the PAA moieties, as zwitterions, are joined by two N + –H⋯O hydrogen bonds of 2.869(2) A, around the symmetry center. The intermolecular C–H⋯O contacts and the intramolecular N + ⋯O electrostatic interactions consolidate the crystal lattice. In the isolated dimer molecule, (PAA·DCNP) 2 , as predicted by the B3LYP/6-31G(d,p) method, the O–H⋯O hydrogen bonds are longer, while the N + –H⋯O ones are shorter than in the crystal.