A hirshfeld surface analysis and crystal structure of 2'-1-(2-fluoro-phenyl)-1H-tetrazol-5-Yl-4-methoxy-biphenyl-2-carbaldehyde

Madan Kumar, S. and Manjunath, B. C. and Lingaraju, G. S. and Abdoh, M. M. M. and Sadashiva, M. P. and Lokanath, N. K. (2013) 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, 2 (3). pp. 124-131. ISSN 2169-2491

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Official URL: http://dx.doi.org/10.4236/csta.2013.23017


The title compound, C21H15FN4O2 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) Å3 . 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.

Item Type: Article
Uncontrolled Keywords: Crystal Structure and Intermolecular Interactions and Hirshfeld Surfaces
Subjects: C Chemical Science > Chemistry
D Physical Science > Physics
Divisions: Department of > Chemistry
Department of > Physics
Depositing User: Arshiya Kousar Library Assistant
Date Deposited: 27 Dec 2019 09:48
Last Modified: 28 Dec 2020 11:08
URI: http://eprints.uni-mysore.ac.in/id/eprint/10328

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