Crystal Structure of 3-(4-Methoxy-benzylidene)-isothiochroman-4-one

AKKURT M. , YILDIRIM Ş., Kerbal A., Bennani B., Hadda T. B. , Chohan Z. H. , ...Daha Fazla

JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, cilt.40, ss.165-168, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 40 Konu: 2
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1007/s10870-009-9628-7
  • Sayfa Sayıları: ss.165-168


The title compound, 3-(4-methoxy-benzylidene)-isothiochroman-4-one (C(17)H(14)O(2)S) was prepared from the reaction of isothiochroman-4-one with benzaldehyde in the presence of small amount of HCl. The structure of the synthesised compound was determined by IR, (1)H NMR and X-ray crystallography. The structure was solved in monoclinic, space group P2(1)/n with a = 3.9773 (7) a"<<, b = 10.918 (2) a"<<, c = 30.609 (6) a"<<, beta = 90.615 (3)A degrees, V = 1329.1 (4) a"<<(3), Z = 4 and with R (int) = 0.047. The bicyclic ring of isothiochroman-4-one moiety does not adopt a planar geometry. The molecular conformation is stable via C10-H center dot center dot center dot O1 and C16-H center dot center dot center dot S1 intramolecular hydrogen-bonding interactions. These contacts involve molecules in an extended two-dimensional sheet to the bc plane.