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

S. Madan Kumar, B. C. Manjunath, G. S. Lingaraju, M. M. M. Abdoh, M. P. Sadashiva, N. K. Lokanath
2013 Crystal Structure Theory and Applications  
The title compound, C 21 H 15 FN 4 O 2 is synthesized and characterized by 1 H 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) Å, b = 20.8082(1) Å, c = 9.4338(6) Å, β = 99.566(2) 0 , Z = 4 and V = 1826.98(19) Å 3 . The mean planes of fluro-phenyl moiety makes a dihedral angle of 21.51 (7) 0 with biphenyl moiety. The molecules are connected by
more » ... e 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.
doi:10.4236/csta.2013.23017 fatcat:4siwdhmhyvgdhpkb4q4lkwptsi