ADDITION OF CYCLOHEXYLISOTHIOCYANATE TO O,O-DIETHYL-N,N′-ETHYLENE-BIS-PHENYL METHYL PHOSPHONATE. X-RAY STRUCTURE OF THE CONDENSATION PRODUCT

Abstract

The synthesis and the molecular structure of the title compound has been determined by single crystal X-ray analysis. C₃₈H₆₀N₄O₆P₂S₂ has a meso configuration, its crystal is monoclinic space group P2₁/c with a = 11.656(2), b = 18.480(4), c = 10.210(2), α = γ = 90°, β = 94.91(3)° and Z = 2. The refinement had a R-value 0.0537 for 2045 reflections. Bond distances and angles are quite normal and were within the expected range for all of the atoms. The torsion angle, NI-C8-C8A-N1A, is 180° so the molecule takes on a rather layered structure form one half to the other. There are a number of weak intermolecular interactions, but the strongest is between S1 and the hydrogens in C18 of the nearest neighbour molecule.

Key Words:

• Alkyl thioureas bearing phosphonic groups
• ¹H-NMR and MS-FAB characterization
• molecular geometry and configuration
• meso-form