R. G. Baughman, R. Jacobson
1976
Citations
0
Influential Citations
3
Citations
Journal
Journal of agricultural and food chemistry
Abstract
The crystal and molecular structure of bromophos (O-(4-bromo-2,5-dichlorophenyl) O,O-dimethyl phosphorothioate, (H/sub 3/CO)/sub 2/P(S)OC/sub 6/H/sub 2/Cl/sub 2/Br, orthorhombic, P2/sub 1/2/sub 1/2/sub 1/, a = 7.307 (5), b = 27.19 (3), and c = 6.440 (4) A, Z = 4, Mo K..cap alpha.. radiation) has been determined by three-dimensional x-ray analysis. The structure was solved by conventional Patterson and Fourier techniques to a final discrepancy index R = 0.048 for 1217 observed reflections (F/sub 0/ > 2.5 sigma (F/sub 0/)). The structure features an intramolecular hydrogen bond which restricts rotation about the phenolic C--O bond, thus giving a very probable in vivo model. The phosphorus-meta hydrogen distance of 5.52 A falls well within the range of literature values cited for the intramolecular active site-separation distance for acetylcholinesterase (AChE), yet is well outside that for mammalian AChE.