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2-(4-硝基苯基)-2-氧代乙基吡啶甲酸酯的晶体结构和 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl picolinate.

作者信息

Sanjeeva Murthy T N, Chidan Kumar C S, Naveen S, Veeraiah M K, Raghava Reddy Kakarla, Warad Ismail

机构信息

Department of Chemistry, Sri Siddhartha Academy of Higher Education, Tumkur 572 107, Karnataka, India.

Department of Chemistry, Vidya Vikas Institute of Engineering & Technology, Visvesvaraya Technological University, Alanahally, Mysuru 570 028, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2019 Oct 29;75(Pt 11):1763-1767. doi: 10.1107/S2056989019014105. eCollection 2019 Nov 1.

Abstract

2-(4-Nitro-phen-yl)-2-oxoethyl picolinate, CHNO, was synthesized under mild conditions. The chemical and mol-ecular structures were confirmed by single-crystal X-ray diffraction analysis. The mol-ecules are linked by inversion into centrosymmetric dimers weak inter-molecular C-H⋯O inter-actions, forming (10) ring motifs, and further strengthened by weak π-π inter-actions. Hirshfeld surface analyses, the surfaces, electrostatic potential and two-dimensional fingerprint (FP) plots were used to verify the contributions of the different inter-molecular inter-actions within the supra-molecular structure. The shape-index surface shows that two sides of the mol-ecules are involved with the same contacts in neighbouring mol-ecules and curvedness plots show flat surface patches that are characteristic of planar stacking.

摘要

在温和条件下合成了2-(4-硝基苯基)-2-氧代乙基吡啶甲酸酯(化学式为C₁₃H₁₀NO₅)。通过单晶X射线衍射分析确定了其化学结构和分子结构。分子通过反转连接形成中心对称二聚体,存在弱的分子间C-H⋯O相互作用,形成(10)环基序,并通过弱的π-π相互作用进一步加强。使用Hirshfeld表面分析、形状指数表面、静电势和二维指纹(FP)图来验证超分子结构中不同分子间相互作用的贡献。形状指数表面表明分子的两侧与相邻分子中的相同接触有关,曲率图显示出平面堆叠特征的平坦表面斑块。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ecf/6829725/470ae0cc3f2a/e-75-01763-fig1.jpg

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