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

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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.
Fig. 1 Asymmetric unit of the title compound with the ellipsoids drawn at the 50% probability level, with the atomic labelling scheme (Mercury, version 2.3 [14]) and 2D structure


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.

Keywords: 2-Chloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl acetate; Ab initio calculations; Crystal structure; Fingerprint plots; Synthesis

Document Type: Research Article

DOI: http://dx.doi.org/10.1007/s10870-011-0158-8

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

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