Mamedov Ibrahim G, Khrustalev Victor N, Akkurt Mehmet, Novikov Anton P, Asgarova Ayten R, Aliyeva Khatira N, Akobirshoeva Anzurat A
Department of Chemistry, Baku State University, 23 Z. Khalilov str., Az, 1148 Baku, Azerbaijan.
Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklay str., Moscow, 117198, Russian Federation.
Acta Crystallogr E Crystallogr Commun. 2022 Feb 3;78(Pt 3):291-296. doi: 10.1107/S2056989022001232. eCollection 2022 Feb 1.
The crystal structure of the title compound, CHBrNO, was determined using an inversion twin. Its asymmetric unit comprises two crystallographically independent mol-ecules ( and ) being the stereoisomers. Both mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming a dimer with an (16) ring motif. The dimers are connected by further N-H⋯O and N-H⋯N hydrogen bonds, forming chains along the axis direction·C-Br⋯π inter-actions between these chains contribute to the stabilization of the mol-ecular packing. Hirshfeld surface analysis showed that the most important contributions to the crystal packing are from H⋯H, C⋯H/H⋯C, O⋯H/H⋯O, Br⋯H/H⋯Br and N⋯H/H⋯N inter-actions.
使用倒易孪晶确定了标题化合物CHBrNO的晶体结构。其不对称单元包含两个晶体学独立的分子（和），它们是立体异构体。两个分子通过N-H⋯O氢键对相连，形成具有（16）环 motif 的二聚体。二聚体通过进一步的N-H⋯O和N-H⋯N氢键相连，沿轴方向形成链。这些链之间的C-Br⋯π相互作用有助于分子堆积的稳定。 Hirshfeld表面分析表明，对晶体堆积最重要的贡献来自H⋯H、C⋯H/H⋯C、O⋯H/H⋯O、Br⋯H/H⋯Br和N⋯H/H⋯N相互作用。
