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()-3-(吡啶-4-基)丙烯酸的合成、表征及超分子分析

Synthesis, characterization and supra-molecular analysis for ()-3-(pyridin-4-yl)acrylic acid.

作者信息

Florez-Muñoz Valentina, Guerrero Andres Felipe, Macias Mario, Illicachi Luis Alberto, D'Vries Richard

机构信息

Facultad de Ciencias Básicas, Universidad Santiago de Cali, Calle 5 No 62-00, Cali, Colombia.

Cristalografía y Química de Materiales (CrisQuimMat), Facultad de Ciencias, Departamento de Química, Universidad de los Andes, Cra. 1 No 18a-12, Bogotá, Colombia.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Mar 26;80(Pt 4):388-391. doi: 10.1107/S2056989024002627. eCollection 2024 Mar 1.

Abstract

The title compound, CHNO, crystallizes as prismatic colourless crystals in space group , with one mol-ecule in the asymmetric unit. The pyridine ring is fused to acrylic acid, forming an almost planar structure with an -configuration about the double bond with a torsion angle of -6.1 (2)°. In the crystal, strong O-H⋯N inter-actions link the mol-ecules, forming chains along the [101] direction. Weak C-H⋯O inter-actions link adjacent chains along the [100] direction, generating an (14) homosynthon. Finally, π-π stacking inter-actions lead to the formation of the three-dimensional structure. The supra-molecular analysis was supported by Hirshfeld surface and two-dimensional fingerprint plot analysis, indicating that the most abundant contacts are associated with H⋯H, O⋯H/H⋯O, N⋯H/H⋯N and C⋯H/H⋯C inter-actions.

摘要

标题化合物CHNO以棱柱形无色晶体形式结晶,空间群为 ,不对称单元中有一个分子。吡啶环与丙烯酸稠合,形成几乎平面的结构,双键处具有 -构型,扭转角为-6.1 (2)°。在晶体中,强的O-H⋯N相互作用连接分子,沿[101]方向形成链。弱的C-H⋯O相互作用沿[100]方向连接相邻链,产生一个 (14)同合成子。最后,π-π堆积相互作用导致三维结构的形成。超分子分析得到了Hirshfeld表面和二维指纹图谱分析的支持,表明最丰富的接触与H⋯H、O⋯H/H⋯O、N⋯H/H⋯N和C⋯H/H⋯C相互作用有关。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8712/10993605/46e6e16c6b32/e-80-00388-fig1.jpg

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