Volume 16, Number 3, 339-345, DOI: 10.1007/BF01161002

Crystal and molecular structure of rac (1R,5R,6S,7R)-1-oxy-7-benzoyl-5-methyl-8-azabicyclo-[4.3.0]-nonane-4,9-dione, C16H17NO4 (perhydroisoindole)

J. M. M. Smits, V. Parthasarathi, Paul T. Beurskens, L. Thus, E. Mangnus and B. Zwanenburg

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Abstract

The structure of the title compound (perhydroisoindole) was determined by X-rays, using CuKagr radiation (graphite-crystal monochromator, lambda=1.54184 Å):T=290 K, C16H17NO4,M r =287.31, orthorhombic, space groupPbcn,a=18.732(1),b=10.663(1),c=14.074(1) 0A,V c =2811.2 Å3,Z=8,D x =1.361 Mg m–3 and mgr(CuKagr)=8.19 cm–1. The final conventionalR-factor=0.036, (R w =0.046) for 1951 unique reflections and 241 variables. The structure was solved usingMultan. The six-membered ring of the molecule is in the chair configuration. The molecules are connected by hydrogen bonds.

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