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

ABSTRACT: The structure of the title compound, C10H6N4O2, reported by Smalley et al. [(2021). Cryst. Growth Des. 22, 524-534] from powder diffraction data and 15N NMR spectroscopy, is confirmed using low-temperature data from a twinned crystal. The tautomer in the solid state is alloxazine (1H-benzo[g]pteridine-2,4-dione) rather than isoalloxazine (10H-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.

SUBMITTER: Uppu RM 

PROVIDER: S-EPMC9912317 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature

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1<i>H</i>-Benzo[<i>g</i>]pteridine-2,4-dione.

Uppu Rao M RM   Fronczek Frank R FR  

IUCrData 20230106 Pt 1

The structure of the title compound, C<sub>10</sub>H<sub>6</sub>N<sub>4</sub>O<sub>2</sub>, reported by Smalley <i>et al.</i> [(2021). <i>Cryst. Growth Des.</i> <b>22</b>, 524-534] from powder diffraction data and <sup>15</sup>N NMR spectroscopy, is confirmed using low-temperature data from a twinned crystal. The tautomer in the solid state is alloxazine (1<i>H</i>-benzo[<i>g</i>]pteridine-2,4-dione) rather than isoalloxazine (10<i>H</i>-benzo[<i>g</i>]pteridine-2,4-dione). In the extended struc  ...[more]

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