Wong Qin Ai, Chia Tze Shyang, Kwong Huey Chong, Chidan Kumar C S, Quah Ching Kheng, Arafath Md Azharul
X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
School of Chemical Sciences, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
Acta Crystallogr E Crystallogr Commun. 2019 Jan 1;75(Pt 1):53-57. doi: 10.1107/S2056989018017450.
The mol-ecular structure of the title chalcone derivative, CHFNO, is nearly planar and the mol-ecule adopts a configuration with respect to the C=C double bond. The nitro group is nearly coplanar with the attached benzene ring, which is nearly parallel to the second benzene ring. In the crystal, mol-ecules are connected by pairs of weak inter-molecular C-H⋯O hydrogen bonds into inversion dimers. The dimers are further linked by another C-H⋯O hydrogen bond and a C-H⋯F hydrogen bond into sheets parallel to (104). π-π inter-actions occur between the sheets, with a centroid-centroid distance of 3.8860 (11) Å. Hirshfeld surface analysis was used to investigate and qu-antify the inter-molecular inter-actions.
标题查尔酮衍生物CHFNO的分子结构近乎平面，分子相对于C=C双键采取一种构型。硝基与相连的苯环近乎共平面，该苯环与第二个苯环近乎平行。在晶体中，分子通过成对的弱分子间C-H⋯O氢键连接成反演二聚体。二聚体通过另一个C-H⋯O氢键和一个C-H⋯F氢键进一步连接成片层，这些片层平行于(104)。片层之间存在π-π相互作用，质心-质心距离为3.8860 (11) Å。使用 Hirshfeld 表面分析来研究和量化分子间相互作用。
