Models for Catechol Dioxygenases. Structure of Bromobis[2-(2′-hydroxyphenyl)benzothiazolato]iron(III) Derived from the Bromoiron(III) Complex of 2,2′-Bis((salicylideneamino)phenyl) Disulfide

Joseph W. Pyrz, Xiangyang Pan, Doyle Britton, Larry Que

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Abstract

The complex bromobis[2-(2-hydroxyphenyl)benzothiazolato]iron(III), [Fe(HBT)2Br] or [Fe(C13H8NOS)2Br], crystallizes in the orthorhombic space group Pbcn (a = 16.30 (1) Å, b = 7.666 (1) Å, c = 22.797 (9) Å, Z = 4). The crystal structure was determined at 24 °C for 2383 out of a total of 4601 reflections with R = 0.051 and Rw = 0.059. The structure reveals a trigonal-bipyramidal complex with the thiazole nitrogens in the axial positions and the phenolate oxygens and the bromide occupying the equatorial sites, structural features that are germane to the active site of the nonheme iron enzyme protocatechuate 3,4-dioxygenase. The title complex derives from an oxidative rearrangement of the bromoiron(III) complex of 2,2′-bis(salicyclideneaminophenyl) disulfide.

Original languageEnglish (US)
Pages (from-to)3461-3464
Number of pages4
JournalInorganic Chemistry
Volume30
Issue number18
DOIs
StatePublished - Sep 1 1991

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