5-氧代-7-苯基-2-(苯基氨基)-1-[1,2,4]三唑并[1,5-a]吡啶-6,8-二腈二甲亚砜单溶剂合物的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of 5-oxo-7-phenyl-2-(phenyl-amino)-1-[1,2,4]triazolo[1,5-]pyridine-6,8-dicarbo-nitrile dimethyl sulfoxide monosolvate.
作者信息
Naghiyev Farid N, Khrustalev Victor N, Mamedov Huseyn M, Akkurt Mehmet, Khalilov Ali N, Bhattarai Ajaya, Mamedov İbrahim G
机构信息
Faculty 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.
出版信息
Acta Crystallogr E Crystallogr Commun. 2023 May 26;79(Pt 6):567-570. doi: 10.1107/S2056989023004383. eCollection 2023 May 1.
In the title compound, CHNO·CHOS, the [1,2,4]triazolo[1,5-]pyridine ring system is almost planar and makes dihedral angles of 16.33 (7) and 46.80 (7)°, respectively, with the phenyl-amino and phenyl rings. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O and C-H⋯O hydrogen bonds into chains along the axis direction through the dimethyl sulfoxide solvent mol-ecule, forming (10) (6) motifs. These chains are connected S-O⋯π inter-actions, π-π stacking inter-actions between the pyridine rings [centroid-to-centroid distance = 3.6662 (9) Å] and van der Waals inter-actions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (28.1%), C⋯H/H⋯C (27.2%), N⋯H/H⋯N (19.4%) and O⋯H/H⋯O (9.8%) inter-actions.
在标题化合物CHNO·CHOS中，[1,2,4]三唑并[1,5 - ]吡啶环系几乎呈平面状，分别与苯氨基环和苯环形成16.33 (7)°和46.80 (7)°的二面角。在晶体中，分子通过分子间的N - H⋯O和C - H⋯O氢键沿着轴方向通过二甲基亚砜溶剂分子连接成链，形成(10) (6) motif。这些链通过S - O⋯π相互作用、吡啶环之间的π - π堆积相互作用[质心到质心距离 = 3.6662 (9) Å]和范德华相互作用相连。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 (28.1%)、C⋯H/H⋯C (27.2%)、N⋯H/H⋯N (19.4%)和O⋯H/H⋯O (9.8%)相互作用。
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