Izuogu David Chukwuma, Asegbeloyin Jonnie Niyi, Jotani Mukesh M, Tiekink Edward R T
Department of Pure and Industrial Chemistry, University of Nigeria, Nsukka 410001, Enugu State, Nigeria.
Department of Chemistry, Graduate School of Science, Tohoku University, 6-3 Aza-aoba, Aramaki, Sendai 980-8578, Japan.
Acta Crystallogr E Crystallogr Commun. 2020 Apr 21;76(Pt 5):697-702. doi: 10.1107/S2056989020005101. eCollection 2020 May 1.
The X-ray crystal structure of the title phthalazin-1-one derivative, CHNOS {systematic name: 2-[(2,4,6-tri-methyl-benzene)-sulfon-yl]-1,2-di-hydro-phthalazin-1-one}, features a tetra-hedral sulfoxide-S atom, connected to phthalazin-1-one and mesityl residues. The dihedral angle [83.26 (4)°] between the organic substituents is consistent with the mol-ecule having the shape of the letter . In the crystal, phthalazinone-C-C-H⋯O(sulfoxide) and π(phthalazinone-NC)-π(phthalazinone-C) stacking [inter-centroid distance = 3.5474 (9) Å] contacts lead to a linear supra-molecular tape along the -axis direction; tapes assemble without directional inter-actions between them. The analysis of the calculated Hirshfeld surfaces confirm the importance of the C-H⋯O and π-stacking inter-actions but, also H⋯H and C-H⋯C contacts. The calculation of the inter-action energies indicate the importance of dispersion terms with the greatest energies calculated for the C-H⋯O and π-stacking inter-actions.
标题酞嗪 - 1 - 酮衍生物CHNOS {系统名称：2 - [(2,4,6 - 三甲基苯) - 磺酰基] - 1,2 - 二氢酞嗪 - 1 - 酮}的X射线晶体结构的特征是一个四面体亚砜 - S原子，它连接到酞嗪 - 1 - 酮和均三甲苯残基上。有机取代基之间的二面角[83.26 (4)°]与分子呈字母形状一致。在晶体中，酞嗪酮 - C - C - H⋯O(亚砜)和π(酞嗪酮 - NC) - π(酞嗪酮 - C)堆积[质心间距 = 3.5474 (9) Å]接触导致沿 - 轴方向形成线性超分子带；这些带之间没有定向相互作用地聚集在一起。对计算得到的Hirshfeld表面的分析证实了C - H⋯O和π - 堆积相互作用的重要性，同时也证实了H⋯H和C - H⋯C接触的重要性。相互作用能的计算表明了色散项的重要性，其中C - H⋯O和π - 堆积相互作用计算得到的能量最大。
