TITLE:
A Hirshfeld Surface Analysis and Crystal Structure of 2’-[1-(2-Fluoro-Phenyl)-1H-tetrazol-5-Yl]-4-Methoxy-Biphenyl-2-Carbaldehyde
AUTHORS:
S. Madan Kumar, B. C. Manjunath, G. S. Lingaraju, M. M. M. Abdoh, M. P. Sadashiva, N. K. Lokanath
KEYWORDS:
Crystal Structure; Intermolecular Interactions; Hirshfeld Surfaces
JOURNAL NAME:
Crystal Structure Theory and Applications,
Vol.2 No.3,
September
25,
2013
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 π … π (exhibits
intramolecular interaction) and C---O... π interactions. The intercontacts in the crystal structure are analyzed
using Hirshfeld surfaces computational method.