N. Raouafi, M. Freytag, P. Jones
Mar 24, 2007
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Journal
Journal of Chemical Crystallography
Abstract
N-(1H-Benzimidazol-2-yl) propionimidic acid ethyl ester (1) reacts with benzylamine to yield the corresponding N-(1H-Benzimidazol-2-yl)-N′-benzyl proponamidine (2). The structure and conformation of the amidine 2 were determined by 1H and 13C NMR and X-ray diffraction. The product crystallizes in monoclinic system with space group P21/c, a = 10.7913 Å, b = 15.5164 Å, c = 9.1130 Å, β = 108.378° and Z = 4. In the crystal there are two N–H$$ \cdots $$N hydrogen bonds, the first is intramolecular H-Bond links H4 to N1; the second one is intermolecular and it links H2 to N3 of a second molecule leading to inversion-related dimers. The X-ray results were compared with those obtained by semi-empirical and ab-initio calculations.