Crystal Structure of 3,3,6-Trimethyl-3,4-dihydroisocoumarin

Abstract

The title compound, 3,3,6-trimethyl-3,4-dihydroisocoumarin, C₁₂H₁₄O₂, crystallizes into monoclinic space group P2₁/c with unit-cell parameters: a = 22.303(4), b = 7.0439(11), c = 22.589(4)Å, β = 118.624(2)°, Z = 12. The crystal structure was solved by direct methods and refined to a final R-value of 0.0698 for 3521 observed reflections. There are three crystallographically independent molecules in the asymmetric unit. In molecules A and B the heterocyclic ring adopts a distorted half-chair conformation, whereas in molecule C the ring adopts a distorted sofa conformation. The C-H…O type of intermolecular hydrogen bonds and C-H…π weak interactions stabilize the molecules in the unit cell.