6-氨基-5-氰基-2-(2-甲氧基-2-氧代乙基)-4-(4-硝基苯基)-4-吡喃-3-羧酸甲酯的晶体结构与 Hirshfeld 表面分析、分子间相互作用能及能量框架

Crystal structure and Hirshfeld surface analyses, inter-molecular inter-action energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-meth-oxy-2-oxoeth-yl)-4-(4-nitro-phen-yl)-4-pyran-3-carboxyl-ate.

作者信息

Naghiyev Farid N, Hökelek Tuncer, Khrustalev Victor N, Mamedov Huseyn M, Belay Alebel N, Ashurov Jamshid, Mamedov Ibrahim G

机构信息

Department of Chemistry, Baku State University, Z. Khalilov Str. 23, Az 1148 Baku, Azerbaijan.

Hacettepe University, Department of Physics, 06800 Beytepe-Ankara, Türkiye.

出版信息

Acta Crystallogr E Crystallogr Commun. 2025 Mar 11;81(Pt 4):296-302. doi: 10.1107/S2056989025001276. eCollection 2025 Apr 1.

The title compound, CHNO, contains pyran and phenyl rings, with the pyran ring exhibiting a flattened-boat conformation. In the crystal, inter-molecular N-H⋯N hydrogen bonds link the mol-ecules into centrosymmetric dimers, forming (12) ring motifs. These dimers are linked through N-H⋯O hydrogen bonds into a three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (29.7%), H⋯H (28.7%), H⋯C/C⋯H (16.0%) and H⋯N/N⋯H (12.9%) inter-actions. In addition to van der Waals inter-actions and N-H⋯N and N-H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.