4-Cyclopropyl-1-(1-methyl-4-nitro-1H-imidazol-5-yl)-1H-1,2,3-triazole and Ethyl 1-(1-methyl-4-nitro-1H-imidazol-5-yl)-1H-1,2,3-triazole-4-carboxylate

摘要

The crystal structures of 4-cyclopropyl-1-(1-methyl-4-nitro-1H-imidazol-5-yl)-1H-1,2,3-triazole, 1, and ethyl 1-(1-methyl-4-nitro-1H-imidazol-5-yl)-1H-1,2,3-triazole-4-carboxylate, 2, are reported. The two molecules are non-planar as indicated by the dihedral angles between the heteroaryl rings of 53.94 (7)A degrees in 1 and 70.68 (12)A degrees in 2. Considerable delocalization of pi -electron density within the triazole ring is indicated by the pattern of bond distances in 1. By contrast to 1, localization of pi -electron density within the triazole ring in 2 is apparent. In both molecules, the nitro group takes part in N-O center dot center dot center dot pi(imidazole) interactions. Compound 1 crystallizes in the orthorhombic space group P2(1)2(1)2(1) with a = 7.8053(3) , b = 8.5264(3) , c = 15.7343(11) and Z = 4. Compound 2 crystallizes in the monoclinic space group, P2(1)/c with a = 5.2740(4) , b = 8.9695(5) , c = 26.0080(18) , beta = 92.622(2)A degrees and Z = 4.