X-ray structural and spectroscopic investigation of 1-piperidine-2,4-dinitrobenzene |
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| Authors: | J Ellena G Punte B E Rivero M V Remedi E B de Vargas R H de Rossi |
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| Institution: | (1) PROFIMO. Depto. de Física, Facultad de Ciencias Exactas, UNLP, C.C. 67, (1900) La Plata, Argentina;(2) Instituto de Investigaciones en Fisicoquímica de Córdoba, Depto. de Química Orgánica, Facultad de Ciencias Químicas, UNC, Suc. 16, C.C. 61, (5016) Córdoba, Argentina |
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| Abstract: | The crystal structure of the title compound (C11H13N3O4) has been determined by single-crystal X-ray diffraction. The compound is monoclinic, space group P21/n, witha=9.968(2),b=9.156(2),c=13.249(2)Å,  =102.05(2)°, andD
x=1.563 gcm–3 forZ=4. The aromatic ring shows a slight boat deformation. Theo- andp-NO2 groups are twisted out of the plane of the phenyl ring by 39.0(2)° and 4.4(1)°, respectively. The piperidine ring exhibits a slightly deformed chair conformation. Short C–H...O intermolecular contacts 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. |
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| Keywords: | Dinitrobenzene derivatives 1-piperidine-2 4-dinitrobenzene 2 4-dinitrobenzene molecular conformation spectroscopic study structural determination |
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