2-Amino-4-meth­­oxy-6-methyl­pyrimidin-1-ium picrate

Jasinski, Jerry P. and Butcher, Ray J. and Yathirajan, H. S. and Narayana, B. and Prakash Kamath, K. (2010) 2-Amino-4-meth­­oxy-6-methyl­pyrimidin-1-ium picrate. Acta Crystallographica Section E, 66 (5). o1189-o1190. ISSN 2056-9890

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Official URL: https://doi.org/10.1107/S1600536810014583

Abstract

In the title salt, C6H10N3O+·C6H2N3O7−, the dihedral angle between the mean planes of the benzene and pyridine rings is 3.1 (1)°. In the cation, the meth­oxy group is almost coplanar with the pyridine ring [C—O—C—N = −0.6 (2)°]. The p-nitro [C—C—N—O = −1.17 (19)°] and one o-nitro [C—C—N—O = 1.83 (19)°] group in the anion are essentially coplanar with the benzene ring. The other disordered o-nitro group containing the major occupancy [0.868 (6)] O atom is twisted −29.0 (2)° from the mean plane of the benzene ring. A bifurcated N—H⋯(O.O) hydrogen bond and weak C—H⋯O intermolecular inter­action between the cation and anion produce a network of infinite O—H⋯O—H⋯O—H chains along the c axis in the [101] plane which helps to establish crystal packing. Comparison to a DFT computational calculation indicates that significant conformational changes occur in the free state.

Item Type: Article
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: MUL SWAPNA user
Date Deposited: 30 Oct 2019 10:12
Last Modified: 30 Oct 2019 10:12
URI: http://eprints.uni-mysore.ac.in/id/eprint/9722

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