Crystal Structure of [4-(Methylsulfanyl)Phenyl]Acetic Acid |
| |
| Authors: | Jerry P Jasinski Ray J Butcher M T Swamy B Narayana B K Sarojini H S Yathirajan |
| |
| Institution: | (1) Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USA;(2) Department of Chemistry, Howard University, 525 College Street NW, Washington, DC 20059, USA;(3) Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, 57 006, India;(4) Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Mangalore, 574 199, India;(5) Department of Chemistry, P.A. College of Engineering, Mangalore, 574 153, India |
| |
| Abstract: | Abstract 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. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
