Crystal structure of 2-Methyl-2-(2,4,5-trichlorophenoxy)propionic acid

1982 ◽  
Vol 35 (10) ◽  
pp. 2145
Author(s):  
CHL Kennard ◽  
G Smith ◽  
WL Duax ◽  
DC Swenson
Keyword(s):  
Crystal Structure ◽  
Propionic Acid ◽  
Direct Methods ◽  
Chain Conformation ◽  
Side Chain ◽  
Acid Form ◽  
Side Chain Conformation ◽  
Phenoxyacetic Acids ◽  
Hydrogen Bonded

The crystal structure of 2-methyl-2-(2,4,5-trichlorophenoxy)propionic acid was determined. C10H9Cl3O3, Mv 283.5, triclinic, P1, a 9.859(2), b 11.542(2), c 6.247(1) �, α(100.13(2), β 97.26(2), γ 114.68(2)�, pc 1.52 g cm-3, Z 2, F(000) 288, μ (CuKα) 66.1 cm-1. It was solved by direct methods and refined to a final R of 0.051 for 1249 observed reflections. The molecules of the acid form the usual hydrogen bonded cyclic dimers [O. . .O,2.638(5) �] and have the synplanar-synplanar (carbonyl) side-chain conformation common to the phenoxyacetic acids and 2-phenoxypropionic acids but different from previous determinations of phenoxyisobutyric acid analogues.

Crystal structure of (±)-2-[4-(4-chlorophenoxymethyl)phenoxy]propionic acid

1982 ◽  
Vol 35 (10) ◽  
pp. 2151 ◽  
Author(s):  
G Smith ◽  
CHL Kennard ◽  
WL Duax ◽  
DC Swenson
Keyword(s):  
Crystal Structure ◽  
Propionic Acid ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Direct Methods ◽  
Side Chain ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonded

The crystal structure of (�)-2-[4-(4-chlorophenoxymethyl)phenoxy]propionic acid has been determined by direct methods using three-dimensional X-ray diffraction data. The crystals are triclinic, P1, Z 2, a 9.345(2), b 12,602(2), c 6.741(1) �, α 101.37(1), β 97.42(1), γ 101.75(1)�. The structure refined to give a final R 0.084 for 2172 observed reflections. The acid molecules form centrosymmetric hydrogen bonded cyclic dimers [O. . .O,2.619(4) �] about a centre of symmetry in the cell. The oxopropionic acid side chain has a synplanar-synplanar (carbonyl) conformation while the planar p-chlorophenoxymethyl substituent in the p-position has a synclinal orientation relative to the primary phenoxy residue.

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