Original Paper

Journal of Chemical Crystallography

, Volume 43, Issue 7, pp 390-393

Open Access This content is freely available online to anyone, anywhere at any time.

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

  • İsmail ÇelikAffiliated withDepartment of Physics, Faculty of Sciences, Cumhuriyet University Email author 

Abstract

The crystal structure of 2′,3′,3′-tribromo-2′,3′-dihydrospiro[1,3-dioxolane-2,1′-indene], (C11H9Br3O2 ), has been determined by means of single-crystal X-ray diffraction methods. The title compound crystallizes in the monoclinic space group P21/n with unit cell parameters: a = 8.9799(4), b = 11.3368(8), c = 12.4233(9) Å, β = 94.938(4)°, V = 1260.04(14) Å3, 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–H···Br and C–H···O 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.

Graphical Abstract

The crystal structure of 2′,3′,3′-tribromo-2′,3′-dihydrospiro[1,3-dioxolane-2,1′-indene], (C11H9Br3O2 ), has been determined by means of single-crystal X-ray diffraction methods. The title compound crystallizes in the monoclinic space group P21/n with unit cell parameters: a = 8.9799(4), b = 11.3368(8), c = 12.4233(9) Å, β = 94.938(4)°, V = 1260.04(14) Å3, 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–H···Br and C–H···O 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.
http://static-content.springer.com/image/art%3A10.1007%2Fs10870-013-0433-y/MediaObjects/10870_2013_433_Figa_HTML.gif

Keywords

Single-crystal X-ray diffraction Crystal structure Hydrogen bonding CNDO