Pokhodylo Nazariy T, Slyvka Yurii, Pavlyuk Volodymyr
Department of Organic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya, 6, Lviv, 79005, Ukraine.
Department of Inorganic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya, 6, Lviv, 79005, Ukraine.
Acta Crystallogr E Crystallogr Commun. 2021 Sep 28;77(Pt 10):1043-1047. doi: 10.1107/S2056989021009774. eCollection 2021 Oct 1.
The title compound, CHNO, was obtained a two-step synthesis (Dimroth reaction and amidation) for anti-cancer activity screening and was selected from a 1-1,2,3-triazole-4-carboxamide library. The cyclo-propyl ring is oriented almost perpendicular to the benzene ring [dihedral angle = 87.9 (1)°], while the dihedral angle between the mean plane of the cyclo-propyl ring and that of the triazole ring is 55.6 (1)°. In the crystal, the mol-ecules are linked by O-H⋯O and C-H⋯N inter-actions into infinite ribbons propagating in the [001] direction, which are inter-connected by weak C-H⋯O inter-actions into layers. The inter-molecular inter-actions were characterized Hirshfeld surface analysis, which indicated that the largest fingerprint contact percentages are H⋯H (55.5%), N⋯H/H⋯N (15.4%), C⋯H/H⋯C (13.2%) and O⋯H/H⋯O (12.9%).
标题化合物CHNO是通过两步合成法（迪姆罗特反应和酰胺化反应）获得的，用于抗癌活性筛选，它是从1,2,3-三唑-4-甲酰胺库中筛选出来的。环丙基环几乎与苯环垂直取向[二面角 = 87.9 (1)°]，而环丙基环的平均平面与三唑环的平均平面之间的二面角为55.6 (1)°。在晶体中，分子通过O-H⋯O和C-H⋯N相互作用连接成沿[001]方向延伸的无限长链，这些链通过弱C-H⋯O相互作用相互连接形成层。通过 Hirshfeld 表面分析对分子间相互作用进行了表征，结果表明最大的指纹接触百分比为H⋯H（55.5%）、N⋯H/H⋯N（15.4%）、C⋯H/H⋯C（13.2%）和O⋯H/H⋯O（12.9%）。
