Estudo Cristaloquimico de dois derivados Naftoquinônicos pela aplicação de difração de raios X: 4,5-Diidro-6,6-Dimetil-6h-2-(3 -Metilfenil)-Furan[B-4,3] Nafto[1,2-D] Imidazol (Nppn3171) E 4,5-Diidro-6,6-Dimetil 6h-2 (Fenil)-Piran [B-4,3]-Nafto[1,2-D]-Imidazol (Nppn3073)

Abstract

This study aimed to perform the collection of the intensities of diffracted X-ray beam, solving the crystal structures, refine the collected data to compare the molecular structures obtained, the proposals submitted by the group of the Pesquisa em Produtos Naturais (NPPN) da Universidade Federal do Rio de Janeiro (UFRJ) and to characterize the crystal packing identifying possible interactions of hydrogen. In Chapter I, has an introduction to organic compounds as potential pharmaceutical and distribution of Chagas disease in the world and in Brazil, highlighting data from the State of Alagoas. In Chapter II presents a theoretical foundation of X-rays as well as the concept of crystal, followed by Chapter III, using materials and methods and in Chapter IV, are the results and discussions. The compounds studied in this work were 4,5-dihydro-6 ,6-dimethyl-6H-2-(3'-methylphenyl)-furan [B-4,3] naphtha [1,2-D] Imidazole (NPPN3171) and 4,5-dihydro-6 ,6-dimethyl-6H-2 (phenyl)-piran [B-4, 3]-naphtha [1,2-D]-imidazole (NPPN3037). The single crystal samples were courtesy of NPPN/ UFRJ, in the person of Professor Antonio Ventura Pinto. The crystals were selected, glued on glass fibers and set the goniometric head. Data were collected using an automatic diffractometer Kappa CCD. The structures were solved using the software package contained in the WinGX v1.70.01. The compound NPPN3171crystallizes in monoclinic crystal system, space group P21/c with the following parameters a = 9.2587(2)Å, b = 9.8049(4)Å, c = 19.3851 (7) Å; β = 101.365 (2) and Z = 4 molecules /cell. Were collected 3506 unique reflections with use of automatic KappaCCD diffractometer using the Kα radiation of molybdenum ( = 0.71073 Å) monochromatized by a graphite crystal. Were considered 2382 observed reflections giving a final discrepancy index (Robs) of 0.0555. In the crystal packing observed the presence of classical intermolecular hydrogen bonds. To compound NPP3073 the linear parameters were obtained: a = 9.0547(2)Å, b = 10.5956(5)Å, c = 18.7071(10) Å; β = 102.467º (3); crystal system monoclinic space group P21/c and Z = 4 molecules/unit cell. The 2381 observed reflections gave a Robs = 0.1502 reflecting the low quality of data as seen in Rint = 0.1179. Analyzing the molecular structure is observed the presence of a secondary intramolecular interaction (C - H... O)