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A Hirshfeld Surface Analysis and Crystal Structure of 2’-[1-(2-Fluoro-Phenyl)-1H-tetrazol-5-Yl]-4-Methoxy-Biphenyl-2-Carbaldehyde

Thu, 2015-01-29 10:55 — Dr. Muneer Mustafa Mahd Abdoh
Journal Title, Volume, Page: 
Crystal Structure Theory and Applications 01/2013; 02(03):124-131. DOI: 10.4236/csta.2013.23017
Year of Publication: 
2013
Link: 
http://www.scirp.org/journal/PaperInformation.aspx?paperID=37258#.VMnqJC7-n_I
Authors: 
S. Madan Kumar
Department of Studies in Physics, University of Mysore, Mysore, India
B. C. Manjunath
Department of Studies in Physics, University of Mysore, Mysore, India
G. S. Lingaraju
Department of Studies in Chemistry, University of Mysore, Mysore, India
M. M. M. Abdoh
Department of Physics, Faculty of Science, An-Najah National University, Nablus, Palestine
Current Affiliation: 
Department of Physics, Faculty of Science, An-Najah National University, Nablus, Palestine
M. P. Sadashiva
Department of Studies in Chemistry, University of Mysore, Mysore, India
N. K. Lokanath
Department of Studies in Physics, University of Mysore, Mysore, India
Preferred Abstract (Original): 

The title compound, C21H15FN4O2 is synthesized and characterized by 1H NMR, LC-MS and finally confirmed by single crystal X-ray diffraction method. This molecule crystallizes in the monoclinic crystal system and space group P21/c, with crystal parameters a = 9.4386(5) A, b = 20.8082(1) A, c = 9.4338(6) A, β = 99.566(2)0, Z = 4 and V = 1826.98(19) A3.The mean planes of fluro-phenyl moiety makes a dihedral angle of 21.51 (7)0 with biphenyl moiety. The molecules are connected by hydrogen bonds of the type C---H...O and C---H...F. In addition, crystal structure is stabilized with π … π(exhibits intramolecular interaction) and C---O... π interactions. The intercontacts in the crystal structure are analyzed using Hirshfeld surfaces computational method.

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