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Crystals 2011, 1(3), 136-144; doi:10.3390/cryst1030136

Molecular and Crystal Structure of 7,7-Dimethyl-2-pyridin-4-yl-6,7-dihydro-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine [1]

1
School of Pharmacy, Faculty of Health Sciences, Curtin University of Technology, GPO Box U1987, Perth 6845, Western Australia, Australia
2
Department of Chemistry, Faculty of Science, National University of Singapore, 3 Science Drive 3, Singapore 117543, Singapore
3
Perm State Pharmaceutical Academy, 2 Polevaya Street, Perm 614990, Russia
4
Department of Pharmacy, Faculty of Science, National University of Singapore, 18 Science Drive 4, Singapore 117543, Singapore
*
Author to whom correspondence should be addressed.
Received: 13 July 2011 / Revised: 10 August 2011 / Accepted: 11 August 2011 / Published: 11 August 2011
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Abstract

When crystallized from ethanol, 7,7-dimethyl-2-pyridin-4-yl-6,7-dihydro-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine forms crystals which have monoclinic (P21/n) symmetry with unit cell dimensions a = 7.3326(5) Å, b = 19.4897(14) Å, c = 8.6586(6) Å, α = 90°, β = 106.069(2)°, γ = 90°, V = 1189.06(14) Å3, Z = 4. The triazine ring in the molecule has a flattened boat conformation with gem-dimethyl groups as flagpole and bowsprit at the bow. The puckering parameters for the ring are: Q = 0.2996(14) Å, θ = 111.7(3)° and φ = 124.1(3)°. In the crystal, molecules are arranged in the three types of chains generated by the intermolecular NH···N hydrogen bonds. The extended chains with the C(11) graph-set motif running along a [010] axis are formed by the amino group hydrogen atom and the pyridine nitrogen atom of another molecule. The C(4)C(6) chains with the R22(8) binary graph-set motif running along a [101] direction are formed by linking the amino group hydrogen atom and the hydrogen atom at the triazine nitrogen atom with the triazole and triazine nitrogen atoms of another molecule, respectively. The centrosymmetric inverted dimers are formed via the C-H···π interactions between the methyl group hydrogen and the pyridine ring of the pair molecule. View Full-Text
Keywords: riazoles; triazines; 5-azapurines; hydrogen bonds; CH···π interactions riazoles; triazines; 5-azapurines; hydrogen bonds; CH···π interactions
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Dolzhenko, A.V.; Tan, G.K.; Koh, L.L.; Dolzhenko, A.V.; Chui, W.K. Molecular and Crystal Structure of 7,7-Dimethyl-2-pyridin-4-yl-6,7-dihydro-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine [1]. Crystals 2011, 1, 136-144.

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