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  • Title: Four 2-aryl-8,8-dimethyl-6,7,8,9-tetrahydropyrazolo[2,3-a]quinazolin-6-ones: isolated molecules, hydrogen-bonded dimers, and pi-stacked chains of hydrogen-bonded dimers.
    Author: Cruz S, Quiroga J, de la Torre JM, Cobo J, Low JN, Glidewell C.
    Journal: Acta Crystallogr C; 2006 Jun; 62(Pt 6):o364-8. PubMed ID: 16763329.
    Abstract:
    In each of the three compounds 2-(4-chlorophenyl)-5,8,8-trimethyl-6,7,8,9-tetrahydropyrazolo[2,3-a]quinazolin-6-one, C19H18ClN3O, (I), 2-(4-methoxyphenyl)-5,8,8-trimethyl-6,7,8,9-tetrahydropyrazolo[2,3-a]quinazolin-6-one, C20H21N3O2, (II), and 8,8-dimethyl-2-(4-methylphenyl)-6,7,8,9-tetrahydropyrazolo[2,3-a]quinazolin-6-one monohydrate, C19H19N3O.H2O, (IV), the non-aromatic carbocyclic ring adopts a half-chair conformation, while in 2-(4-chlorophenyl)-8,8-dimethyl-5-phenyl-6,7,8,9-tetrahydropyrazolo[2,3-a]quinazolin-6-one, C24H20ClN3O, (III), the corresponding ring adopts a conformation intermediate between the envelope and screw-boat forms. The structure of (I) consists of isolated molecules, while that of (II) contains dimers formed by C-H...O hydrogen bonds. In (III), dimers formed by C-H...O hydrogen bonds are linked into chains by means of an aromatic pi-pi stacking interaction, while in the monohydrate, (IV), the heterocyclic molecules and the water molecules are linked by O-H...O and O-H...N hydrogen bonds to form centrosymmetric four-component aggregates.
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