MS36-P18 Crystal Structure and DFT calculations of (6E)-6-({[2–methoxy-5- (trifluoromethyl) phenyl] amino} methylidene)-4–nitrocyclohexa-2,4–dien–1-one Ahmet Erdönmez (retired, Samsun, Turkey)email: ahmeterdonmez52@gmail.comThe crystal structure of (6E)-6-({[2-methoxy-5-(trifluoromethyl)phenyl]amino}methylidene)-4-nitrocyclohexa-2,4-dien-1-one (C15H11F3N2O4) has been determined by means of single-crystal X-ray diffraction methods. The title compound C15H11F3N2O4 is a Schiff base that adopts the ketol-amine tautomeric form in the solid state. Whole molecule is nearly planar with dihedral angle 6.19(10)o between the aromatic rings. The title compound crystallizes in the trigonal space group R-3 with the unit cell parameters: a=33.0238(17), b=33.0238(17), c= 7.1144(4)Å, α=90, b=90, γ=120 (o), V= 6757.1(8)Å3, Z=18. The molecular structure is stabilized by two N-H…O type intramolecular H bond , two C-H··O type intermolecular hydrogen bonds and a N-O…π  and five   π-π  interactions. X-ray measurements was carried out on a STOE IPDS II diffractometer with MoKα radiation. The molecular structure was solved by direct method using SHELXS-97 and refinement by full-matrix least-squares on F2 using SHELXL-14 program. An ortep-3 view of the molecule of title compound is shown in Fig.1.
 
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2. G. M. Sheldrick, SHELXS-97: Program for the Crystal Structure Refinement, University of Göttingen, Göttingen, Germany, 2008.

3. G. M. Sheldrick, SHELXL-2014/7: Program for the Solution of Crystal Structures, University of Göttingen, Göttingen, Germany, 2014.

Keywords: Schiff base, Single-crystal, X-ray diffraction, Schiff base, Keto-amine, Crystal structure, DFT calculations.