Acta Crystallographica Section C

Crystal Structure Communications

Volume 62, Part 6 (June 2006)

organic compounds

sk3026 scheme

Acta Cryst. (2006). C62, o364-o368 [ doi:10.1107/S0108270106017598 ]

Four 2-aryl-8,8-dimethyl-6,7,8,9-tetrahydropyrazolo[2,3-a]quinazolin-6-ones: isolated molecules, hydrogen-bonded dimers, and -stacked chains of hydrogen-bonded dimers

S. Cruz, J. Quiroga, J. M. de la Torre, J. Cobo, J. N. Low and C. Glidewell

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-HO hydrogen bonds. In (III), dimers formed by C-HO 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-HO and O-HN hydrogen bonds to form centrosymmetric four-component aggregates.

Formula: C₁₉H₁₈ClN₃O, C₂₀H₂₁N₃O₂, C₂₄H₂₀ClN₃O and C₁₉H₁₉N₃O·H₂O


	Structure factor file (CIF format) (174.6 kbytes) [ doi:10.1107/S0108270106017598/sk3026Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (190.5 kbytes) [ doi:10.1107/S0108270106017598/sk3026IIsup3.hkl ] Contains datablock 065

	Structure factor file (CIF format) (221.1 kbytes) [ doi:10.1107/S0108270106017598/sk3026IIIsup4.hkl ] Contains datablock 073

	Structure factor file (CIF format) (176.2 kbytes) [ doi:10.1107/S0108270106017598/sk3026IVsup5.hkl ] Contains datablock sc166

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