crystal structure, hydrogen bonding and hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 4-chlorobenzoate

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ID: 170511
2018
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Abstract
In the crystal structure of the title salt, C6H10N3O+·C7H4ClO2−, the dihedral angle between the pyrimidine ring of the 2-amino-4-methoxy-6-methylpyrimidine cation and the the benzene ring of the 2-chlorobenzoate 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 methoxy 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-chlorobenzoate anion through a pair of N—H...Ocarboxyl hydrogen bonds, forming an R22(8) ring motif linked through a centrosymmetric R24(8) ring motif, resulting in a pseudotetrameric DDAA array. These units are linked through intermolecular methoxy C—H...Cl hydrogen bonds into ribbon-like chains extending along the c-axis direction. The crystal structure also features π–π stacking interactions between the rings in the cation and anion [minimum ring centroid separation = 3.7707 (12) Å].
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jeevaraj2018actacrystal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Muthaiah Jeevaraj;Palaniyappan Sivajeyanthi;Bellarmin Edison;Kaliyaperumal Thanigaimani;Kasthuri Balasubramani
Journal Disability and rehabilitation
Year 2018
DOI
10.1107/S2056989018005583
URL
http://scripts.iucr.org/cgi-bin/paper?S2056989018005583
Keywords
crystal structure pyrimidinechemistry

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