Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl 2-chlorobenzoate

Acta Crystallographica Section E: Crystallographic Communications

S. N. Sheshadri¹  Ismail Warad²  M. K. Veeraiah³  C. S. Chidan Kumar⁴  S. Naveen⁵  Kakarla Raghava Reddy⁶ 

[1] Department of Chemistry, GSSS Institute of Engineering and Technology for Women, Mysuru 570 016, Karnataka, India;Department of Chemistry, Science College, An-Najah National University, PO Box 7, Nablus, West Bank, Palestinian Territories;Department of Chemistry, Sri Siddhartha Institute of Technology, Tumkur 572 105, Karnataka, India;Department of Engineering Chemistry, Vidya Vikas Institute of, Engineering & Technology, Visvesvaraya Technological University, Alanahally, Mysuru 570 028, Karnataka, India;Department of Physics, School of Engineering and Technology, Jain University, Bangalore 562 112, India;School of Chemical & Biomolecular Engineering, The University of Sydney, Sydney, NSW, Australia;

关键词: crystal structure;    supramolecular architecture;    c—h...cl hydrogen bonds;    π–π interactions;    hirshfeld surface analysis;   

DOI  :  10.1107/S2056989019014336

来源: DOAJ

【 摘 要 】

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, molecules 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 supramolecular structure. There are a number of offset π–π interactions present between the layers [intercentroid distances vary from 3.8264 (15) to 3.9775 (14) Å]. Hirshfeld surface analyses, the dnorm surfaces, electrostatic potential and two-dimensional fingerprint plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The shape-index surface shows that two sides of the molecule are involved in the same contacts with neighbouring molecules, and the curvedness plot shows flat surface patches that are characteristic of planar stacking.

【 授权许可】

Unknown