Crystal structure of 4-(Methylsulfanyl)phenylAcetic acid

Jasinski, Jerry P. and Butcher, Ray J. and Swamy, M. T. and Narayana, B. and Sarojini, B. K. and Yathirajan, H. S. (2009) Crystal structure of 4-(Methylsulfanyl)phenylAcetic acid. Journal of Chemical Crystallography, 40 (1). pp. 25-28. ISSN 1572-8854

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The title compound, C9H10O2S, (I), crystallizes in the triclinic space group, P − 1, with unit cell parameters a = 6.2249(3), b = 7.3733(5), c = 19.5708(12), Å, α = 86.746(5)°, β = 88.682(5)°, γ = 86.988(5)°, Z = 4. The molecule consists of a methyl sulfanyl group bonded to benzyl acetic acid at the 4 position crystallizing with two molecules in the asymmetric unit. The carboxylic acid group from the acetic acid moiety in these two molecules forms a classic O--H···O hydrogen bonded dimer with O···O distances of 2.673(2) and 2.646(2) Å, in a R22(8) graph-set motif which link the molecules into pairs around inversion centers in the unit cell. The dihedral angles between the mean planes of the R22(8) graph-set motif with the mean planes of the two nearby benzyl groups within the same dimer in the unit cell are 64.1(6)° and 71.3(4)°, respectively. Within the same dimer the dihedral angle between the two benzyl groups is 45.2(1)°. The structure is supported by a weak intermolecular C--H···Cg π-ring interaction and gives support to molecular packing stability in the unit cell. Comparison to a MOPAC AM1 computational calculation provides support to these observations.

Item Type: Article
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: LA manjunath user
Date Deposited: 28 Jul 2019 11:46
Last Modified: 28 Jul 2019 11:46

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