Synthesis, FT-IR, UV-VIS, DFT studies and SCXRD structure of 1-(tert-butyl) 3-ethyl-3-(hydroxy(thiophen-2-yl)methyl)piperidine-1,3-dicarboxylate

Abstract

The crystal structure of 1-(tert-butyl) 3-ethyl 3-(hydroxy(thiophen-2-yl)methyl)piperidine-1,3-dicarboxylate (C₁₈H₂₅NO₅S) <strong>I</strong> has been determined by Single Crystal X-ray Diffraction (SCXRD) techniques. It crystallizes in the orthorhombic space group Pca2₁ with unit cell parameters a = 19.4502(13)Å, b= 6.3571(4)Å, c= 15.2577(10) Å and number of molecules per unit cell, z = 4. The intensity data have been collected at room température (293 K) and the structure has been solved by direct methods. The full matrix least-squares refinement has converged the final R-value to 0.035 for 2251 observed reflections. The piperidine ring adopts a chair conformation. The structure is stabilized by two C–H…O (intermolecular interactions) and five C–H…O (intramolecular interactions). The structural and spectral studies of 1-(tert-butyl) 3-ethyl 3-(hydroxy(thiophen-2-yl)methyl)piperidine-1,3-dicarboxylate have been carried out by using both experimental and quantum chemical techniques.