Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 2 (February 2013)

organic compounds

Acta Cryst. (2013). C69, 158-161    [ doi:10.1107/S0108270112050767 ]

Infinite ladder-like chains organized into a three-dimensional zigzag supra­molecular architecture in 9-deaza­hypoxanthine

R. Novotná and Z. Trávnícek

Abstract: The asymmetric unit of the title compound, C6H5N3O, consists of discrete mol­ecules of 9-deaza­hypoxanthine [systematic name: 3H-pyrrolo­[3,2-d]pyrimidin-4(5H)-one]. The structure displays N-H...O hydrogen bonding, connecting the mol­ecules into centrosymmetric dimers. These dimers are then connected by N-H...N hydrogen bonds into a ladder-like chain along the c axis. The secondary structure is stabilized by weak noncovalent contacts of the C-H...O and C-H...C types, as well as by [pi]-[pi] stacking inter­actions, which organize the structure into a zigzag architecture.

Formula: C6H5N3O

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[ doi:10.1107/S0108270112050767/sk3467Isup3.cml ]
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