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

Autor: M. Akkurt, S. Yıldırım, A. Kerbal, B. Bennani, T. Hadda, Z. Chohan, Vickie McKee
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Zdroj: Journal of Chemical Crystallography; Feb2010, Vol. 40 Issue 2, p165-168, 4p
Abstrakt: Abstract  The title compound, 3-(4-methoxy-benzylidene)-isothiochroman-4-one (C17H14O2S) 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, 1H NMR and X-ray crystallography. The structure was solved in monoclinic, space group P21/n with a = 3.9773 (7) Å, b = 10.918 (2) Å, c = 30.609 (6) Å, β = 90.615 (3)°, V = 1329.1 (4) Å3, 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···O1 and C16–H···S1 intramolecular hydrogen-bonding interactions. These contacts involve molecules in an extended two-dimensional sheet to the bc plane. Graphical Abstract  3-(4-Methoxybenzylidene)isothiochroman-4-one (C17H14O2S) was prepared from the reaction of isothiochroman-4-one with benzaldehyde in the presence of small amount of HCl. The structure of the synthesized compound was determined by IR, 1H NMR and X-ray crystallography. The bicyclic ring of isothiochroman-4-one does not adopt a planar geometry. The molecular conformation is stable via intramolecular hydrogen-bonding. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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