caa a22 4500 463184114 CHVBK 20180406164847.0 cr unu---uuuuu 170326e20070601xx s 000 0 eng 10.1007/s10870-005-9006-z doi (NATIONALLICENCE)springer-10.1007/s10870-005-9006-z Synthesis, spectroscopic and structural studies of N -(1 H -benzimidazol-2-yl)- N ′-benzyl propionamidine [Elektronische Daten] [N. Raouafi, M. Freytag, P. Jones, M. BenKhoud] 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 = 10.7913Å, b = 15.5164Å, c = 9.1130Å, 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. Springer Science+Business Media, Inc., 2007 N -(1 H -Benzimidazol-2-yl)- N ′-benzyl propionamidine nationallicence imidate nationallicence X-ray structure determination nationallicence conformation nationallicence geometry optimization nationallicence quantum calculations nationallicence Raouafi N. Laboratoire de Chimie Analytique et Electrochimie, Faculté des Sciences de Tunis, Campus Universitaire, 2092, Tunis El-Manar, Tunisia aut Freytag M. Institut für Anorganische und Analytische Chemie, Technische Universität Braunschweig, 38023, Braunschweig, Germany aut Jones P. Institut für Anorganische und Analytische Chemie, Technische Universität Braunschweig, 38023, Braunschweig, Germany aut BenKhoud M. Laboratoire de Chimie Analytique et Electrochimie, Faculté des Sciences de Tunis, Campus Universitaire, 2092, Tunis El-Manar, Tunisia aut Journal of Chemical Crystallography Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 37/6(2007-06-01), 381-386 1074-1542 37:6<381 2007 37 10870 https://doi.org/10.1007/s10870-005-9006-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10870-005-9006-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Raouafi N. Laboratoire de Chimie Analytique et Electrochimie, Faculté des Sciences de Tunis, Campus Universitaire, 2092, Tunis El-Manar, Tunisia aut NATIONALLICENCE 700 1- Freytag M. Institut für Anorganische und Analytische Chemie, Technische Universität Braunschweig, 38023, Braunschweig, Germany aut NATIONALLICENCE 700 1- Jones P. Institut für Anorganische und Analytische Chemie, Technische Universität Braunschweig, 38023, Braunschweig, Germany aut NATIONALLICENCE 700 1- BenKhoud M. Laboratoire de Chimie Analytique et Electrochimie, Faculté des Sciences de Tunis, Campus Universitaire, 2092, Tunis El-Manar, Tunisia aut NATIONALLICENCE 773 0- Journal of Chemical Crystallography Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 37/6(2007-06-01), 381-386 1074-1542 37:6<381 2007 37 10870 Metadata rights reserved Springer special CC-BY-NC licence nationallicence SWISSBIB 463184114 BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer