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4'-Chloro-biphenyl-4-yl 2,2,2-trichloro-ethyl sulfate.

ABSTRACT: The title compound, C(14)H(10)Cl(4)O(4)S, is an inter-mediate in the synthesis of the PCB sulfate monoester of 4'-chloro-biphenyl-4-ol. Both the sulfate monoester and 4'-chloro-biphenyl-4-ol are metabolites of PCB 3 (4-chloro-biphen-yl). There are two mol-ecules with different conformations in the asymmetric unit. The solid state dihedral angles between the benzene rings are 18.52?(10) and 41.84?(16)° in the two mol-ecules, whereas the dihedral angles between the least-squares plane of the sulfated benzene ring and O-S (Ar-C-O-S) are 66.2?(3) and 89.3?(3)°. The crystal was an inversion twin with a refined component fraction of 0.44?(7).

SUBMITTER: Li X

PROVIDER: S-EPMC2959825 | biostudies-other | 2008 Nov

REPOSITORIES: biostudies-other

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4'-Chloro-biphenyl-4-yl 2,2,2-trichloro-ethyl sulfate.

Li Xueshu X Parkin Sean S Robertson Larry W LW Lehmler Hans-Joachim HJ

Acta crystallographica. Section E, Structure reports online 20081129 Pt 12

The title compound, C(14)H(10)Cl(4)O(4)S, is an inter-mediate in the synthesis of the PCB sulfate monoester of 4'-chloro-biphenyl-4-ol. Both the sulfate monoester and 4'-chloro-biphenyl-4-ol are metabolites of PCB 3 (4-chloro-biphen-yl). There are two mol-ecules with different conformations in the asymmetric unit. The solid state dihedral angles between the benzene rings are 18.52 (10) and 41.84 (16)° in the two mol-ecules, whereas the dihedral angles between the least-squares plane of the sulfa ...[more]

PMID: 21581432

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