Crystal structure, hydrogen bonding and Hirshfeld surface analysis of 2-amino-4-meth-oxy-6-methyl-pyrimidinium 4-chloro-benzoate

Acta Crystallographica. Section E, Crystallographic Communications
Muthaiah JeevarajKasthuri Balasubramani

Abstract

In the crystal structure of the title salt, C6H10N3O+·C7H4ClO2-, the dihedral angle between the pyrimidine ring of the 2-amino-4-meth-oxy-6-methyl-pyrimidine cation and the the benzene ring of the 2-chloro-benzoate anion is 2.2 (1)°. In the anion, the benzene ring forms a dihedral angle of 8.5 (2)° with the carboxyl group. The pyrimidine N atom of the cation is protonated and the meth-oxy substituent is essentially coplanar with the parent ring. The protonated N atom and the N atom of the 2-amino group are hydrogen bonded to the 4-chloro-benzoate anion through a pair of N-H⋯Ocarbox-yl hydrogen bonds, forming an R22(8) ring motif linked through a centrosymmetric R24(8) ring motif, resulting in a pseudo-tetra-meric DDAA array. These units are linked through inter-molecular meth-oxy C-H⋯Cl hydrogen bonds into ribbon-like chains extending along the c-axis direction. The crystal structure also features π-π stacking inter-actions between the rings in the cation and anion [minimum ring centroid separation = 3.7707 (12) Å].

References

Jan 26, 2008·Chemical Communications : Chem Comm·Joshua J McKinnonMark A Spackman
Jan 1, 2010·Acta Crystallographica. Section E, Structure Reports Online·Jerry P JasinskiK Prakash Kamath
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward

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