Crystal structure of 1-phenylamino-3-mercapto-6,7-tetramethylene-thieno[2,3-D] pyrimidine betaine, C16H15N3S2

Abstract

The crystal structure of the title compound has been determined. Crystal data: ChNS, monoclinic, P2 a – 8.447(3), b > 20.404(2), c > 17.371(1) Å, β > 97.82(1)°, V> 2966(1) A3, Z>8, Dc> 1.404(3) g/ cm3, M> 313.435, μ > 31.579/cm, F(000) > 1312, λ > 1.5418 A, final R > 0.063 for 4540 independent reflections measured at room temperature. The thienopyrimidine is planar and the cyclohexane ring fused to it has different conformations in the two independent molecules. The N atoms in the thienopyrimidine rings are bonded to – NH2 groups and have positive charges. These are neutralized by negative charges localised in the S -C-N -C part, as indicated by their short bond lengths with double bond character. © 1987, by R. Oldenbourg Verlag