SEARCH

SEARCH BY CITATION

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 π–π stacking interactions, which organize the structure into a zigzag architecture.