Crystal Structure Determination and Biological Activity of C20H20O6 and C19H16O6Br2

Crystal structures for methyl 2-(3-(3,4-dimethoxyphenyl)-1-1oxopropan-2-yl) benzoate (C20H20O6) and methyl 4-bromo-3-(2-bromo-4,5-dimethoxyphenyl)-1-oxoisochroman-4-carboxylate (C19H16O6Br2) were prepared and characterized by single-crystal x-ray diffraction technique to establish their three-dimensional structures. Both were crystallized from acetone by a slow evaporation method. The results showed that the first crystal (C20H20O6) is monoclinic with space group P21, lattice parameters a = 7.8839(4)A, b = 8.1087(4)A, c = 14.4840(10)A, β = 97.447(2) deg., V = 918.13 (9)A3, Z = 2, and Dx = 1.289 g/m3. The final discrepancy factor is R = 0.034 for 2,917 significant reflections. The second crystal (C19H16O6Br2) is monoclinic with space group P21/c, lattice parameters 20.1043 (7)A, b = 8.7046(2)A, c 11.0497(3)A, β = 97.0923(11) deg., V = 1918.90 (10)A3, Z = 4, and Dx = 1.690 g/m3. The final discrepancy factor is R = 0.064 for 9,619 significant reflections. Projection of structure, connectivity of the molecule in the unit cell, coordinates of each atom in the structure, biological activity, and discussion are presented in our paper.