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

ABSTRACT: 2-(4-Nitro-phen-yl)-2-oxoethyl picolinate, C14H10N2O5, 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 via weak inter-molecular C-H?O inter-actions, forming R 2 2(10) ring motifs, and further strengthened by weak ?-? inter-actions. Hirshfeld surface analyses, the d norm 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.

SUBMITTER: Sanjeeva Murthy TN

PROVIDER: S-EPMC6829725 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

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

Sanjeeva Murthy T N TN Chidan Kumar C S CS Naveen S S Veeraiah M K MK Raghava Reddy Kakarla K Warad Ismail I

Acta crystallographica. Section E, Crystallographic communications 20191029 Pt 11

2-(4-Nitro-phen-yl)-2-oxoethyl picolinate, C14H10N2O5, 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 via weak inter-molecular C-H⋯O inter-actions, forming R 2 2(10) ring motifs, and further strengthened by weak π-π inter-actions. Hirshfeld surface analyses, th ...[more]

PMID: 31709105

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