Crystal and molecular structure of 9-chloro-12 vinyltricyclo-[,7]dodeca-2, 4,6-triene

ÖZTÜRK S., Işik Ş., AKKURT M., Menzek A., Gökmen M., Fun H.

Journal of Molecular Structure, vol.611, no.1-3, pp.47-51, 2002 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 611 Issue: 1-3
  • Publication Date: 2002
  • Doi Number: 10.1016/s0022-2860(02)00065-0
  • Journal Name: Journal of Molecular Structure
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.47-51
  • Keywords: Benzhomobarrelene, Crystal structure, Rearrangement, Triene
  • Ondokuz Mayıs University Affiliated: Yes


The crystal structure of the title compound, C14H15Cl, has beeen determined by single-crystal x-ray diffraction at room temperature. The compound crystallizes in the monoclinic system, space group P21/c. a = 6.4872(1), b = 8.6153(1), c = 20.9541(5) Å, β = 96.225(1)°, V = 1164.2(1) Å3, Z = 4. The structure was refined by a full-matrix least-squares procedure on F2 to final R = 0.056 using 2830 reflections with I ≥ 2σ(I). The molecule mainly consists of two non-planar carbon rings fused to the benzene ring at the carbon atoms (C5 and C11). The structure predicted from chemical and spectral analysis has been confirmed by an x-ray crystallographic analysis. © 2002 Elsevier Science B.V. All rights reserved.