Key indicatorsSingle-crystal X-ray study T = 100 K Mean (C-C) = 0.003 Å R factor = 0.036 wR factor = 0.096 Data-to-parameter ratio = 18.7For details of how these key indicators were automatically derived from the article, see
A series of systematically modified vanadyl-b-diketone complexes, VO(b-diketone) 2 , bearing substituent groups with different electron inductive properties were synthesized and evaluated as inhibitors against calf-intestine alkaline phosphatase (APase). A combination of biochemical and quantum mechanical techniques were employed to identify structure-activity relationships relevant for rational design of phosphatase inhibitors. Kinetic parameters and activation free energy, enthalpy, and entropy for calf-intestine APase-catalyzed dephosphorylation of para-nitrophenylphosphate were also determined along with the inhibition constants (K i ) for the VO(b-diketone) 2 complexes. Increased positive charge on the vanadyl group increases the inhibition potency of the complex while the absence of an available coordination site on the complex decreases its inhibition potency. These findings correlate well with the results of ab initio electron density calculations for the complexes.
The title compound (H 2 DTMSP[EBP]), C 14 H 36 O 6 P 2 Si 2 , was crystallized by the slow evaporation of a solution in a 20:1 mixture of pentane and acetone. The H 2 DTMSP [EBP] molecule lies about an inversion center. In the solid state, the molecule exists in an anti con®guration, with the molecular backbone CÐC bond located on an inversion center. The compound exists in the solid state as hydrogen-bonded in®nite sheets in the ab plane, unlike the methylene analogue, which exists as hydrogen-bonded in®nite chains, demonstrating aǹ even±odd' effect of the length of the backbone alkyl chain.A plot of one molecule of H 2 DTMSP[EBP], with the asymmetric unit labelled. Displacement ellipsoids are drawn at the 50% probability level and H atoms are shown as small spheres of arbitrary radii.
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