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

ABSTRACT: The title compound, C15H10ClNO5, is relatively planar with the two aromatic rings being inclined to each other by 3.56?(11)°. The central -C(=O)-C-O-C(=O)- bridge is slightly twisted, with a C-C-O-C torsion angle of 164.95?(16)°. In the crystal, mol-ecules are linked by C-H?O and C-H?Cl hydrogen bonds, forming layers parallel to the (101) plane. The layers are linked by a further C-H?O hydrogen bond, forming a three-dimensional supra-molecular structure. There are a number of offset ?-? inter-actions present between the layers [inter-centroid distances vary from 3.8264?(15) to 3.9775?(14)?Å]. Hirshfeld surface analyses, the d norm surfaces, electrostatic potential and two-dimensional fingerprint 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 in the same contacts with neighbouring mol-ecules, and the curvedness plot shows flat surface patches that are characteristic of planar stacking.

SUBMITTER: Sheshadri SN 

PROVIDER: S-EPMC6829745 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature