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Solid state structure of 4,4,6,6-tetraphenylcyclohex-2-en-1-one

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Abstract

Synchrotron data allowed the crystal structure determination of 4,4,6,6-tetraphenylcyclohex-2-en-1-one (1). The cyclohexenone ring is in a half-chair conformation 3H2violating the planarity of a conjugated π-system. The geometry of 1 optimized with semiempirical and density functional theory calculations is in good agreement with the experimental data. Compound 1 crystallizes in triclinic space group \(P\overline 1\) with unit cell parameters a = 9.7995(19) Å, b = 10.5263(32) Å, c = 12.2001(37) Å, α = 96.916(10)°, β = 112.971(10)°, γ = 102.589(10)°, V = 1100.86(17) Å3, and Z = 2.

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  1. Department of Chemistry, University of Wisconsin–Madison, Madison, Wisconsin, 53715

    Ilia A. Guzei

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  1. Ilia A. Guzei
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Guzei, I.A. Solid state structure of 4,4,6,6-tetraphenylcyclohex-2-en-1-one. Journal of Chemical Crystallography 34, 181–184 (2004). https://doi.org/10.1023/B:JOCC.0000021561.34915.01

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  • DOI: https://doi.org/10.1023/B:JOCC.0000021561.34915.01

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