Re: [ccp4bb]: dioxane conformation

[lothar esser <lesser@helix.nih.gov>]

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***






> ***  For details on how to be removed from this list visit the  ***
> ***          CCP4 home page http://www.ccp4.ac.uk         ***
>
> Hi all,
>
> The dioxane at HIC-UP has a boat conformation. Does anyone know if this is
> substantiated in crystal structures?
>
  No it is not. The CCDC has about 615 structures containing dioxane. I
have not checked all of them but the first couple of structures with
"free" dioxane displayed the boat conformation.

  See for instance "neat" dioxane CUKCIU01 !!
  J. Buschmann, E. Muller , P Luger Acta C 42(1986) p.873

L.