Crystal and molecular structure of 5-anilino-3-β-benzoylvinyl-2-benzoylmethyl-Δ4-1, 3, 4-thiadiazoline

The x-ray structure (diffractometer, Cu Kα-radiation, graphite monochromator, θ/2θ-scanning, 1480 reflections) is solved for crystals of 5-anilino-3-β-benzoylvinyl-2-benzoylmethyl-Δ 4 -1,3,4-thiadiazoline [a = 5.841, b = 13.524, c = 13.553 A, α = β = 90°, γ = 92.75(2)°, V = 1069 A 3 , space group P2 1 , Z = 2, M = 427, C 25 H 21 N 3 O 2 , direct methods, anisotropic full-matrix least-squares refinement (isotropic for H), R = 0.029] that were grown from an ethanol: water (1:1) mixture. The compound is a substituted thiadiazoline, an intermediate in the production of dyes, bactericides, and plant protectors. The conformation is stabilized by an intramolecular H-bond CH...N 2.943 A and an S...O interaction 2.947 A