Crystal structure of three solvated alphinumisoflavones
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Date
2008
Journal Title
Journal ISSN
Volume Title
Publisher
Struct. Chem. 2(20): 203-211
Abstract
Single crystals of alphinumisoflavone, C20H16O5, (systematic name: 5-hydroxy-7- (4 hydroxyphenyl)-2, 2-dimethly-2H, 6Hbenzo [1, 2-b: 5, 4-b’] solvated with water, methanol, and ethanol, have been obtained. The incorporation of the solvent molecules into the crystal structure creates a new short inter-molecular O-H … O and C-H … O contacts between the alphinumisolavone moiety and its solvate molecule. The temperatures at which the solvated molecules lose their solvent molecules are 53, 54, and 65 oC for water, methanol, and ethanol, respectively. The observed temperatures at which the solvates efflorescence are reflective of the progressive increase in mass of the solvates from water to ethno lint he series. The benzopyrone moiety shows the usual planar conformation with the pyran ring deformed into a half-chair conformer as seen previously in the other analogues compounds with puckering pharameters [A], 0.2656(8), 0.3703), and 0.3957(9), respectively, for the water, ethanol, and methanol solvates. These are higher than the non-solvated alpinumisoflaovone compound previously studies. The size of a substituent group proximal to the keto group has a more pronounced effect on the degree of pickering than substation on the terminal phenyl ring. The attached phenyl ring shows consistent out-of-plane twist from the mean plane of the benzopyrone system as the observed previously for this class of compounds. The observed dihedral angles are 30.26(3), 37.75(3), and 3400(3)o, respectively, for the water, methanol, and ethanol solvates.
Description
Keywords
Alphinumisflaovone, Structures, Efflorescence