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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

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DOI: 10.4236/csta.2013.23017    4,334 Downloads   7,735 Views   Citations

ABSTRACT

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 ππ (exhibits intramolecular interaction) and C---O... π interactions. The intercontacts in the crystal structure are analyzed using Hirshfeld surfaces computational method.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

S. Kumar, B. Manjunath, G. Lingaraju, M. Abdoh, M. Sadashiva and N. Lokanath, "A Hirshfeld Surface Analysis and Crystal Structure of 2’-[1-(2-Fluoro-Phenyl)-1H-tetrazol-5-Yl]-4-Methoxy-Biphenyl-2-Carbaldehyde," Crystal Structure Theory and Applications, Vol. 2 No. 3, 2013, pp. 124-131. doi: 10.4236/csta.2013.23017.

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