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1 H -Benzo[ g ]pteridine-2,4-dione.

Rao M UppuFrank R Fronczek
Published in: IUCrData (2023)
The structure of the title compound, C 10 H 6 N 4 O 2 , reported by Smalley et al. [(2021). Cryst. Growth Des. 22 , 524-534] from powder diffraction data and 15 N NMR spectroscopy, is confirmed using low-temperature data from a twinned crystal. The tautomer in the solid state is alloxazine (1 H -benzo[ g ]pteridine-2,4-dione) rather than isoalloxazine (10 H -benzo[ g ]pteridine-2,4-dione). In the extended structure, the mol-ecules form hydrogen-bonded chains propagating in the [01] direction through alternating centrosymmetric R 2 2 (8) rings with pairwise N-H⋯O inter-actions and centrosymmetric R 2 2 (8) rings with pairwise N-H⋯N inter-actions. The crystal chosen for data collection was found to be a non-merohedral twin (180° rotation about [001]) in a 0.446 (4):0.554 (6) domain ratio.
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