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1-Benzo[]pteridine-2,4-dione. | LitMetric

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

IUCrdata

Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803, USA.

Published: January 2023

The structure of the title compound, CHNO, reported by Smalley [(2021). , 524-534] from powder diffraction data and N NMR spectroscopy, is confirmed using low-temperature data from a twinned crystal. The tautomer in the solid state is alloxazine (1-benzo[]pteridine-2,4-dione) rather than isoalloxazine (10-benzo[]pteridine-2,4-dione). In the extended structure, the mol-ecules form hydrogen-bonded chains propagating in the [01] direction through alternating centrosymmetric (8) rings with pairwise N-H⋯O inter-actions and centrosymmetric (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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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9912317PMC
http://dx.doi.org/10.1107/S2414314622012238DOI Listing

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