# Synthesis, Crystal Structure, Ab Initio Studies and Fingerprint Plots of 2-Chloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl acetate

Authors: Ghalib, Raza1; Hashim, Rokiah2; Pereira Silva, P.3; Mehdi, Sayed2; Sulaiman, Othman2; Silva, Manuela3

Source: Journal of Chemical Crystallography, Volume 41, Number 11, November 2011 , pp. 1688-1693(6)

Publisher: Springer

OR

Price: \$47.00 plus tax (Refund Policy)

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 $$\bar{1}$$ , with a = 7.62060(10) Å, b = 11.5944(2) Å, c = 13.0753(3) Å, α = 97.2820(10)°, β = 101.5740(10)°, γ = 101.7930(10)°, Mr = 238.62, V = 1090.82(3) Å3, 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 R 4 4 (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.

The structure of 2-chloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl acetate has two molecules in the asymmetric unit. The crystal packing is stabilized only by weak interactions. Ab nitio calculations for the free molecule show that the crystal packing has little influence on the molecular conformation.

Document Type: Research Article

Affiliations: 1: School of Industrial Technology, Universiti Sains Malaysia, Minden, 11800, Pulau Pinang, Malaysia, Email: raza2005communications@gmail.com 2: School of Industrial Technology, Universiti Sains Malaysia, Minden, 11800, Pulau Pinang, Malaysia 3: CEMDRX, Physics Department, University of Coimbra, 3004-516, Coimbra, Portugal

Publication date: November 1, 2011

Related content

#### Key

Free content
New content
Open access content
Subscribed content
Free trial content

#### Text size:

A | A | A | A
Share this item with others: These icons link to social bookmarking sites where readers can share and discover new web pages. Print this page