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6,7-二羟基-6,7-二氢-3H-咪唑并[1,2-a]嘌呤-9(5H)-酮的晶体结构

Crystal structure of 6,7-dihy-droxy-6,7-di-hydro-3H-imidazo[1,2-a]purin-9(5H)-one.

作者信息

Guo Wei, Li Cheng-Xun, Lv Jie, Wang Jing

机构信息

School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, People's Republic of China.

出版信息

Acta Crystallogr E Crystallogr Commun. 2016 Jul 19;72(Pt 8):1147-9. doi: 10.1107/S2056989016009087. eCollection 2016 Aug 1.

Abstract

The title purine derivative, C7H7N5O3, is an adduct of guanine with glyoxal. In the mol-ecule, the di-hydro-imidazole ring adopts a twisted conformation on the C-C bond, and the two hydroxyl groups lie on opposite sides of the mean plane of the ring. In the crystal, the mol-ecules are linked by N-H⋯O, O-H⋯N and N-H⋯N hydrogen bonds forming a three-dimensional framework. The crystal packing is reinforced by C-H⋯O hydrogen bonds and by offset π-π stacking of the purine ring systems of inversion related mol-ecules [inter-centroid distance = 3.4839 (12) Å].

摘要

标题嘌呤衍生物C₇H₇N₅O₃是鸟嘌呤与乙二醛的加合物。在分子中,二氢咪唑环在C-C键上呈扭曲构象,两个羟基位于环平均平面的相对两侧。在晶体中,分子通过N-H⋯O、O-H⋯N和N-H⋯N氢键相连,形成三维框架。晶体堆积通过C-H⋯O氢键以及相关分子嘌呤环系统的偏移π-π堆积[质心间距 = 3.4839 (12) Å]得到加强。

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