Synthesis,Crystal Structure,Ab Initio Studies and Fingerprint Plots of 2-Chloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl acetate |
| |
Authors: | Raza Murad Ghalib Rokiah Hashim P S Pereira Silva Sayed Hasan Mehdi Othman Sulaiman Manuela Ramos Silva |
| |
Institution: | (1) School of Industrial Technology, Universiti Sains Malaysia, Minden, 11800 Pulau Pinang, Malaysia;(2) CEMDRX, Physics Department, University of Coimbra, 3004-516 Coimbra, Portugal |
| |
Abstract: | Abstract 2-Chloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl acetate, C11H7ClO4 (Fig. 1), has been synthesized and the structure has been solved by IR and X-ray diffraction studies. The crystals are triclinic,
space group P
`1] \bar{1} , with a = 7.62060(10) ?, b = 11.5944(2) ?, c = 13.0753(3) ?, α = 97.2820(10)°, β = 101.5740(10)°, γ = 101.7930(10)°, Mr = 238.62, V = 1090.82(3) ?3, Z = 4 and R = 0.0557. In the title compound there are two molecules in the asymmetric unit. The molecules are linked via weak C–H···O
hydrogen bonds forming R44(28) rings. The intermolecular interactions were analysed by means of the fingerprint plots derived from the Hirshfeld surfaces.
The fingerprint plots evidenced subtle differences in the intermolecular contacts for the two independent molecules.
![MediaObjects/10870_2011_158_Fig1_HTML.gif](/content/QH3Q05213H424376/MediaObjects/10870_2011_158_Fig1_HTML.gif) |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|