Pérez Hiram, Corrêa Rodrigo S, Plutín Ana María, O'Reilly Beatriz, Andrade Marcelo B
Departamento de Química Inorgánica, Facultad de Química, Universidad de la Habana, Habana 10400, Cuba.
Acta Crystallogr C. 2012 Jan;68(Pt 1):o19-22. doi: 10.1107/S0108270111052620. Epub 2011 Dec 9.
In the crystal structure of the title compound, C(20)H(18)N(2)O(2)S, molecules are linked by bifurcated C-H···O hydrogen-bond interactions, giving rise to chains whose links are composed of alternating centrosymmetrically disposed pairs of molecules and characterized by R(2)(2)(10) and R(2)(2)(20) hydrogen-bonding motifs. Also, N-H···S hydrogen bonds form infinite zigzag chains along the [010] direction, which exhibit the C(4) motif. Hirshfeld surface and fingerprint plots were used to explore the intermolecular interactions in the crystal structure. This analysis confirms the important role of C-H···O hydrogen bonds in the molecular conformation and in the crystal structure, providing a potentially useful tool for a full understanding of the intermolecular interactions in acylthiourea derivatives.
在标题化合物C₂₀H₁₈N₂O₂S的晶体结构中，分子通过分叉的C-H···O氢键相互作用连接，形成链状结构，其链节由中心对称排列的交替分子对组成，并具有R₂²(10)和R₂²(20)氢键模式。此外，N-H···S氢键沿[010]方向形成无限之字形链，呈现C₄模式。使用 Hirshfeld 表面和指纹图谱来探索晶体结构中的分子间相互作用。该分析证实了C-H···O氢键在分子构象和晶体结构中的重要作用，为全面理解酰基硫脲衍生物中的分子间相互作用提供了一个潜在有用的工具。
