title: 3-[5-(4-Bromophenyl)-1H-pyrazol-3-ylamino]-5,5-dimethylcyclohex-2-en-1-one-(Z)-3-(4-bromophenyl)-3-chloroacrylonitrile (2/1): a stoichiometric cocrystal of a reaction product with one of its early precursors.
abstract: The title compound, 2C17H18BrN3O.C9H5BrClN, was crystallized from the reaction between 5,5-dimethylcyclohexane-1,3-dione, triethyl orthoformate and 5-amino-3-(4-bromophenyl)pyrazole, which had itself been prepared from the reaction between (Z)-3-(4-bromophenyl)-3-chloroacrylonitrile and hydrazine. The compound is a stoichiometric 2:1 cocrystal of the reaction product 3-[5-(4-bromophenyl)-1H-pyrazol-3-ylamino]-5,5-dimethylcyclohex-2-en-1-one and the early reactant (Z)-3-(4-bromophenyl)-3-chloroacrylonitrile. The two independent molecules of cyclohex-2-en-1-one are linked by N-H...N and N-H...O hydrogen bonds into complex bilayers and the molecules of acrylonitrile are trapped within large cavities in the substructure formed by the cyclohex-2-en-1-one molecules.
authors.affiliation: Departamento de Química, Universidad de Nariño, Ciudad universitaria, Torobajo, AA 1175 Pasto, Colombia.
authors.forename: Silvia
authors.initials: S
authors.lastname: Cruz
authors.forename: Jairo
authors.initials: J
authors.lastname: Quiroga
authors.forename: José M
authors.initials: JM
authors.lastname: de la Torre
authors.forename: Justo
authors.initials: J
authors.lastname: Cobo
authors.forename: John N
authors.initials: JN
authors.lastname: Low
authors.forename: Christopher
authors.initials: C
authors.lastname: Glidewell