()-1-(2,6-二氯苯基)-2-(3-硝基亚苄基)肼：晶体结构和 Hirshfeld 表面分析
()-1-(2,6-Di-chloro-phen-yl)-2-(3-nitro-benzyl-idene)hydrazine: crystal structure and Hirshfeld surface analysis.
作者信息
Atioğlu Zeliha, Akkurt Mehmet, Shikhaliyev Namiq Q, Suleymanova Gulnar T, Babayeva Gulnare V, Gurbanova Nurana V, Mammadova Gunay Z, Mlowe Sixberth
机构信息
İlke Education and Health Foundation, Cappadocia University, Cappadocia Vocational College, The Medical Imaging Techniques Program, 50420 Mustafapaşa, Ürgüp, Nevşehir, Turkey.
Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.
出版信息
Acta Crystallogr E Crystallogr Commun. 2020 Jul 17;76(Pt 8):1291-1295. doi: 10.1107/S2056989020009433. eCollection 2020 Aug 1.
The stabilized conformation of the title compound, CHClNO, is similar to that of the isomeric compound ()-1-(2,6-di-chloro-phen-yl)-2-(2-nitro-benzyl-idene)hydrazine. The 2,6-di-chloro-phenyl ring and the nitro-substituted benzene ring form a dihedral angle of 26.25 (16)°. In the crystal, face-to-face π-π stacking inter-actions along the -axis direction occur between the centroids of the 2,6-di-chloro-phenyl ring and the nitro-substituted benzene ring. The mol-ecules are further linked by C-H⋯O contacts and N-H⋯O and C-H⋯Cl hydrogen bonds, forming pairs of hydrogen-bonded mol-ecular layers parallel to (100). The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (22.1%), Cl⋯H/H⋯Cl (20.5%), O⋯H/H⋯O (19.7%), C⋯C (11.1%) and C⋯H/H⋯C (8.3%) inter-actions.
标题化合物CHClNO的稳定构象与异构体化合物()-1-(2,6-二氯苯基)-2-(2-硝基亚苄基)肼的构象相似。2,6-二氯苯环与硝基取代的苯环形成的二面角为26.25 (16)°。在晶体中，2,6-二氯苯环和硝基取代的苯环的质心之间沿轴方向发生面对面的π-π堆积相互作用。分子通过C-H⋯O接触以及N-H⋯O和C-H⋯Cl氢键进一步连接，形成平行于(100)的氢键分子层对。晶体结构的 Hirshfeld 表面分析表明，对晶体堆积最重要的贡献来自H⋯H (22.1%)、Cl⋯H/H⋯Cl (20.5%)、O⋯H/H⋯O (19.7%)、C⋯C (11.1%) 和C⋯H/H⋯C (8.3%) 相互作用。
Zotero 插件