Synthesis and Crystal Structure of 1-(4-Nitrobenzyl)-3-allyl-1H-benzo[d]imidazol-2(3H)-one. (28th July 2013)

• Record Type: Journal Article
• Authors: Belaziz, Dounia; Luis, Santiago V.; Kandri Rodi, Youssef; Martí, Inés; Martí-Centelles, Vicente
• Other Names: Yilmaz Veysel T. Academic Editor.
• Is Part Of: Journal of chemistry. Volume 2013(2013)
• Publication Date: 2013-07-28
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1155/2013/603579
• Languages: English
• ISSNs: 2090-9063

Abstract

Abstract : A functionalized benzimidazole, 1-(4-nitrobenzyl)-3-allyl-1H-benzo[d]imidazol-2(3H)-one, has been synthesized, and the crystal structure was determined and analyzed. This compound crystallizes in the monoclinic, space group P21 /n (number 14) c with cell parameters, a = 7.12148 ( 8 ) Å, b = 16.12035 ( 17 ) Å, c = 13.04169 ( 17 ) Å, β = 93.3043 ( 11 ), V = 1494.71 ( 3 ) Å 3, and D calc = 1.375 g/mm 3 . The solid state geometry is stabilized by intermolecular π – π interactions along with the van der Waals interactions which contribute to the stability of the crystal packing. Computational calculations have been used to properly understand the main intermolecular interactions present in the crystal.