Synthesis, Crystal and Molecular Structure of 2′,3′,3′-Tribromo-2′,3′-dihydrospiro[1,3-dioxolane-2,1′-indene]

Abstract

The crystal structure of 2 0 ,3 0 ,3 0 -tribromo-2 0 , 3 0 -dihydrospiro[1,3-dioxolane-2,1 0 -indene], (C 11 H 9 Br 3 O 2 ), has been determined by means of single-crystal X-ray diffraction methods. The title compound crystallizes in the monoclinic space group P2 1 /n with unit cell parameters: a = 8.9799(4), b = 11.3368(8), c = 12.4233(9) Å , b = 94.938(4)°, V = 1260.04(14) Å 3 , Z = 4. The cyclopentane ring fused to the benzene ring adopts an envelope conformation with C11 at the tip of the envelope. The crystal structure is stabilized by C-HÁÁÁBr and C-HÁÁÁO interactions. The C atoms of the CH 2 groups of the 1,3-dioxolane ring, are disordered over two sites with an occupancy ratio of 0.62(7):0.38(7). A semiempirical quantum-mechanical calculation was carried out using the CNDO approximation.