Naghiyev Farid N, Khrustalev Victor N, Venskovsky Nikolai U, Tereshina Tatiana A, Khalilov Ali N, Akkurt Mehmet, Bhattarai Ajaya, Mamedov İbrahim G
Department 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.
Acta Crystallogr E Crystallogr Commun. 2022 Jul 26;78(Pt 8):833-839. doi: 10.1107/S2056989022007356. eCollection 2022 Aug 1.
In 2-amino-4-(4-bromo-phen-yl)-6-oxo-1-phenyl-1,4,5,6-tetra-hydro-pyridine-3-carbo-nitrile hemihydrate, CHBrNO·0.5HO, (I), pairs of mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming dimers with an (12) ring motif. The dimers are connected by N-H⋯Br and O-H⋯O hydrogen bonds, and C-Br⋯π inter-actions, forming layers parallel to the (010) plane. 1,6-Di-amino-2-oxo-4-phenyl-1,2-di-hydro-pyridine-3,5-dicarbo-nitrile, CHNO, (II), crystallizes in the triclinic space group with two independent mol-ecules (IIA and IIB) in the asymmetric unit. In the crystal of (II), mol-ecules IIA and IIB are linked by inter-molecular N-H⋯N and N-H⋯O hydrogen bonds into layers parallel to (001). These layers are connected along the axis direction by weak C-H⋯N contacts. C-H⋯π and C-N⋯π inter-actions connect adjacent mol-ecules, forming chains along the axis direction. In (I) and (II), the stability of the packing is ensured by van der Waals inter-actions between the layers. In (I), Hirshfeld surface analysis showed that the most important contributions to the crystal packing are from H⋯H (37.9%), C⋯H/H⋯C (18.4%), Br⋯H/H⋯Br (13.3%), N⋯H/H⋯N (11.5%) and O⋯H/H⋯O (10.0%) inter-actions, while in (II), H⋯H inter-actions are the most significant contributors to the crystal packing (27.6% for mol-ecule IIA and 23.1% for mol-ecule IIB).
在2-氨基-4-(4-溴苯基)-6-氧代-1-苯基-1,4,5,6-四氢吡啶-3-甲腈半水合物CHBrNO·0.5HO (I) 中，分子对通过N-H⋯N氢键对相连，形成具有(12)环 motif的二聚体。这些二聚体通过N-H⋯Br和O-H⋯O氢键以及C-Br⋯π相互作用相连，形成平行于(010)平面的层。1,6-二氨基-2-氧代-4-苯基-1,2-二氢吡啶-3,5-二甲腈CHNO (II) 在三斜空间群中结晶，不对称单元中有两个独立分子 (IIA和IIB)。在(II)的晶体中，分子IIA和IIB通过分子间N-H⋯N和N-H⋯O氢键连接成平行于(001)的层。这些层沿轴方向通过弱C-H⋯N接触相连。C-H⋯π和C-N⋯π相互作用连接相邻分子，沿轴方向形成链。在(I)和(II)中，堆积的稳定性通过层间范德华相互作用得以保证。在(I)中， Hirshfeld表面分析表明，对晶体堆积最重要的贡献来自H⋯H (37.9%)、C⋯H/H⋯C (18.4%)、Br⋯H/H⋯Br (13.3%)、N⋯H/H⋯N (11.5%) 和O⋯H/H⋯O (10.0%) 相互作用，而在(II)中，H⋯H相互作用是对晶体堆积最重要的贡献者 (分子IIA为27.6%，分子IIB为23.1%)。
