二丁基 2,2'-[(乙基氮杂二亚基)双(亚甲基)]双(1-吡咯-1-羧酸酯)的晶体结构与 Hirshfeld 分析
Crystal structure and Hirshfeld analysis of di--butyl 2,2'-[(ethyl-aza-nedi-yl)bis-(methyl-ene)]bis-(1-pyrrole-1-carboxyl-ate).
作者信息
Kvyatkovskaya Elizaveta A, Atioğlu Zeliha, Akkurt Mehmet, Epifanova Polina P, Valchuk Karina S, Khrustalev Victor N, Bhattarai Ajaya
机构信息
Faculty of Science, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation.
İlke Education and Health Foundation, Cappadocia University, Cappadocia Vocational College, The Medical Imaging Techniques Program, 50420 Mustafapaşa, Ürgüp, Nevşehir, Turkey.
出版信息
Acta Crystallogr E Crystallogr Commun. 2020 Nov 13;76(Pt 12):1827-1831. doi: 10.1107/S2056989020014966. eCollection 2020 Dec 1.
The title compound, CHNO, crystallizes in the triclinic space group with two mol-ecules in a unit cell. The two pyrrole rings are essentially planar (r.m.s. deviation = 0.002 Å) and they form a dihedral angle of 81.24 (10)° with each other. The crystal packing is stabilized by C-H⋯π inter-actions and π-π stacking inter-actions, forming a three-dimensional network. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H⋯H (74.3%), C⋯H/H⋯C (11.5%) and O⋯H/H⋯O (9.1%) contacts.
标题化合物CHNO以三斜晶系空间群结晶，晶胞中有两个分子。两个吡咯环基本呈平面状（均方根偏差 = 0.002 Å），它们彼此形成81.24 (10)°的二面角。晶体堆积通过C-H⋯π相互作用和π-π堆积相互作用得以稳定，形成三维网络。 Hirshfeld表面分析和二维指纹图谱表明，晶体堆积的最重要贡献来自H⋯H（74.3%）、C⋯H/H⋯C（11.5%）和O⋯H/H⋯O（9.1%）接触。
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