Acta Crystallographica Section C

Crystal Structure Communications

Volume 59, Part 8 (August 2003)

Acta Cryst. (2003). C59, o409-o412 [doi:10.1107/S0108270103011442]

Unusual molecular conformation in dissymmetric propylene-linker compounds containing pyrazolo[3,4-d]pyrimidine and phthalimide moieties

K. Avasthi, D. Bhagat, C. Bal, A. Sharon, U. Yadav and P. R. Maulik

Abstract: The crystal structure of 4,6-bis(methylsulfanyl)-1-phthalimidopropyl-1H-pyrazolo[3,4-d]pyrimidine, C₁₈H₁₇N₅O₂S₂, (VI), reveals an unusual folded conformation due to an apparent intramolecular C-H [bold pi] interaction between the 6-methylsulfanyl and phenyl groups. However, the closely related compound 6-methylsulfanyl-1-phthalimidopropyl-4-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine, C₂₁H₂₂N₆O₂S, (VII), exhibits a fully extended structure, devoid of any intramolecular C-H or [bold pi] - interactions. The crystal packing of both molecules involves intermolecular stacking interactions due to aromatic - interactions. In addition, (VI) exhibits intermolecular C-HO hydrogen bonding and (VII) exhibits dimerization of the molecules through intermolecular C-HN hydrogen bonding.

Formula: C₁₈H₁₇N₅O₂S₂ and C₂₁H₂₂N₆O₂S

Online 12 July 2003


	Structure factor file (CIF format) (163.2 kbytes) Contains datablock VI

	Structure factor file (CIF format) (175.5 kbytes) Contains datablock VII

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