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

ABSTRACT: The title com-pound, C15H11NO5, is relatively planar, with the planes of the two aromatic rings being inclined to each other by 3.09?(5)°. In the crystal, mol-ecules are linked by a pair of C-H?O hydrogen bonds, forming inversion dimers, which enclose an R 2 2(16) ring motif. The dimers are linked by a further pair of C-H?O hydrogen-bonds forming ribbons enclosing R 4 4(26) ring motifs. The ribbons are linked by offset ?-? inter-actions [centroid-centroid distances = 3.6754?(6)-3.7519?(6)?Å] to form layers parallel to the ac plane. Through Hirshfeld surface analyses, the d norm surfaces, electrostatic potential and two-dimensional fingerprint (FP) plots were examined to verify the contributions of the different inter-molecular contacts within the supra-molecular structure. The shape-index surface shows that two sides of the mol-ecule are involved with the same contacts in neighbouring mol-ecules, and the curvedness plot shows flat surface patches that are characteristic of planar stacking.

SUBMITTER: Sheshadri SN 

PROVIDER: S-EPMC6829730 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature