Yıldırım Sema Öztürk, Akkurt Mehmet, Çetin Gökalp, Şimşek Rahime, Butcher Ray J, Bhattarai Ajaya
Department of Physics, Faculty of Science, Eskisehir Technical University, Yunus Emre Campus 26470 Eskisehir, Turkey.
Department of Physics, Faculty of Science, Erciyes University, 38039 Kayseri, Turkey.
Acta Crystallogr E Crystallogr Commun. 2022 Jul 14;78(Pt 8):798-803. doi: 10.1107/S2056989022007022. eCollection 2022 Aug 1.
The title compound, CHNO, crystallizes with three mol-ecules (, and ) in the asymmetric unit. They differ in the twist of the phenyl and benzene rings of the 1,1'-biphenyl ring with respect to the plane of the 1,4-di-hydro-pyridine ring. In all three mol-ecules, the 1,4-di-hydro-pyridine ring adopts a distorted boat conformation. The cyclo-hexene ring has an envelope conformation in mol-ecules and , while it exhibits a distorted half-chair conformation for both the major and minor components in the disordered mol-ecule . In the crystal, mol-ecules are linked by C-H⋯O and N-H⋯O hydrogen bonds, forming layers parallel to (100) defining (6) and (7) graph-set motifs. Additional C-H⋯π inter-actions consolidate the layered structure. Between the layers, van der Waals inter-actions stabilize the packing, as revealed by Hirshfeld surface analysis. The greatest contributions to the crystal packing are from H⋯H (69.6% in , 69.9% in , 70.1% in ), C⋯H/H⋯C (20.3% in , 20.6% in , 20.3% in ) and O⋯H/H⋯O (8.6% in , 8.6% in , 8.4% in ) inter-actions.
标题化合物CHNO在不对称单元中含有三个分子（、和）。它们在1,1'-联苯环的苯基和苯环相对于1,4-二氢吡啶环平面的扭转程度上有所不同。在所有三个分子中，1,4-二氢吡啶环呈扭曲的船式构象。环己烯环在分子和中呈信封式构象，而在无序分子的主要和次要组分中均呈扭曲的半椅式构象。在晶体中，分子通过C-H⋯O和N-H⋯O氢键相连，形成平行于(100)的层，定义了(6)和(7)的图形集 motif。额外的C-H⋯π相互作用巩固了层状结构。层间的范德华相互作用稳定了堆积，这通过 Hirshfeld 表面分析得以揭示。对晶体堆积贡献最大的是H⋯H（中为69.6%，中为69.9%，中为70.1%）、C⋯H/H⋯C（中为20.3%，中为20.6%，中为20.3%）和O⋯H/H⋯O（中为8.6%，中为8.6%，中为8.4%）相互作用。
