X-RAY STRUCTURAL AND SPECTROSCOPIC INVESTIGATION OF 1-PIPERIDINE-2,4-DINITROBENZENE

The crystal structure of the title compound (C11H13N3O4) has been dete rmined by single-crystal X-ray diffraction. The compound is monoclinic , space group P2(1)/n, with a = 9.968(2), b = 9.156(2), c = 13.249(2)A ngstrom, beta = 102.05(2)degrees, and D-x = 1.563 gcm(-3) for Z = 4. T he aromatic ring shows a slight boat deformation. The o- and p-NO2 gro ups are twisted out of the plane of the phenyl ring by 39.0(2)degrees and 4.4(1)degrees, respectively. The piperidine ring exhibits a slight ly deformed chair conformation. Short C-H ... O intermolecular contact s stabilize the three dimensional structure. UV and NMR data indicate that the molecule in solution presents a conformation similar to that of the the solid state.