1-苯并[]蝶啶-2,4-二酮
1-Benzo[]pteridine-2,4-dione.
作者信息
Uppu Rao M, Fronczek Frank R
机构信息
Department of Environmental Toxicology, Southern University and A&M College, Baton Rouge, LA 70813, USA.
Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803, USA.
出版信息
IUCrdata. 2023 Jan 6;8(Pt 1):x221223. doi: 10.1107/S2414314622012238. eCollection 2023 Jan.
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.
斯莫利（2021年）通过粉末衍射数据和氮核磁共振光谱报道的标题化合物CHNO的结构，使用孪晶低温数据得到了证实。固态互变异构体是咯嗪（1-苯并[]蝶啶-2,4-二酮）而非异咯嗪（10-苯并[]蝶啶-2,4-二酮）。在扩展结构中，分子通过交替的中心对称（8）环（具有成对的N-H⋯O相互作用）和中心对称（8）环（具有成对的N-H⋯N相互作用）形成沿[01]方向传播的氢键链。用于数据收集的晶体被发现是一个非镜像孪晶（绕[001]旋转180°），畴比为0.446 (4):0.554 (6) 。
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