Naghiyev Farid N, Grishina Maria M, Khrustalev Victor N, Akkurt Mehmet, Huseynova Afet T, Akobirshoeva Anzurat A, Mamedov İbrahim G
Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148 Baku, Azerbaijan.
Peoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St. 6, Moscow, 117198, Russian Federation.
Acta Crystallogr E Crystallogr Commun. 2021 Jun 25;77(Pt 7):739-743. doi: 10.1107/S2056989021006459. eCollection 2021 Jul 1.
The mol-ecular conformation of the title compound, CHClNO, is stabilized by an intra-molecular C-H⋯O contact, forming an (6) ring motif. In the crystal, the mol-ecules are connected by N-H⋯O hydrogen-bond pairs along the axis direction as dimers with (8) and (14) ring motifs and as ribbons formed by inter-molecular C-H⋯N hydrogen bonds. There are weak van der Waals inter-actions between the ribbons. The most important contributions to the surface contacts are from H⋯H (34.9%), O⋯H/H⋯O (19.2%), C⋯H/H⋯C (11.9%), Cl⋯H/H⋯Cl (10.7%) and N⋯H/H⋯N (10.4%) inter-actions, as concluded from a Hirshfeld surface analysis.
标题化合物CHClNO的分子构象通过分子内C-H⋯O接触得以稳定，形成一个（6）环 motif。在晶体中，分子沿轴方向通过N-H⋯O氢键对连接成二聚体，具有（8）和（14）环motif，并通过分子间C-H⋯N氢键形成带状结构。带状结构之间存在弱范德华相互作用。根据 Hirshfeld 表面分析得出，对表面接触最重要的贡献来自H⋯H（34.9%）、O⋯H/H⋯O（19.2%）、C⋯H/H⋯C（11.9%）、Cl⋯H/H⋯Cl（10.7%）和N⋯H/H⋯N（10.4%）相互作用。
