Acta Phys. -Chim. Sin. ›› 1991, Vol. 7 ›› Issue (02): 196-201.doi: 10.3866/PKU.WHXB19910213

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Crystal Structure and Molecular Mechanics Calculations of the Photodimerization Product of Acetylacetone, C10H16O4

Hu Sheng-Zhi; Huang Ming-Sheng; Cheng Xian-En; Zhou Yuan-Lang   

  1. Department of Chemistry, Xiamen University, Xiamen 361005; Department of Chemistry, Simon Fraser University, Burnaby, B.C.Canada
  • Received:1989-12-08 Revised:1990-03-10 Published:1991-04-15
  • Contact: Hu Sheng-Zhi

Abstract: The structure of the product from photodimerization in non-polar solvent of acetylacetone, C_(10)H_(16)O_4, Mr=200.2, was determined from three-dimensional X-ray data. It crystallizes in the monoclinic, space group P2_1/c, a=1.6766(2), b=0.7736(2), c=1.1024(l) nm, β=130.44(2)°, V=1.0882 nm, Z=4, D_o=1.23, D_c=1.222 g·cm~(-3), μ(MoK_a) =0.877 cm~(-1), F(000) =432. The structure was solved by direct methods and refined to R=0.040 for 1861 observed MoK_a reflections. The ultimate product is a furanoid derivative which has a minimum steric energy according to the molecular mechanics calculations. Possible reaction pathway of the photocycloaddition was also discussed.

Key words: Crystal structure, Molecular mechanics calculations, Photodimerization of acetylacetone