2-Amino-4-meth\-oxy-6-methyl\-pyrimidin-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-meth\-oxy-6-methyl\-pyrimidin-1-ium picrate. Acta Crystallographica Section E, 66 (5). O1189-O1190. ISSN 1600-5368

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

Abstract

In the title salt, C\sb 6H\sb 10N\sb 3O\sp +⋅C\sb 6H\sb 2N\sb 3O\sb 7\sp -}}, the dihedral angle between the mean planes of the benzene and pyridine rings is 3.1(1)\circ. In the cation, the meth\-oxy group is almost coplanar with the pyridine ring C{---}O{---}C{---}N = {$-$}0.6(2){$^\circ$}. The {\it p}-nitro C{---}C{---}N{---}O = {$-$}1.17(19){$^\circ$} and one {\it o}-nitro C{---}C{---}N{---}O = 1.83(19){$^\circ$} group in the anion are essentially coplanar with the benzene ring. The other disordered {\it o}-nitro group containing the major occupancy 0.868(6) O atom is twisted {$-$}29.0(2){$^\circ$} from the mean plane of the benzene ring. A bifurcated N{---}H{$\cdots$}(O.O) hydrogen bond and weak C{---}H{$\cdots$}O intermolecular inter{\-}action between the cation and anion produce a network of infinite O{---}H{$\cdots$}O{---}H{$\cdots$}O{---}H chains along the {\it 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: lpa manjunath user
Date Deposited: 12 Jul 2019 09:48
Last Modified: 12 Jul 2019 09:48
URI: http://eprints.uni-mysore.ac.in/id/eprint/5144

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