X-Ray crystal structure analyses and conformational studies of cis-cyclo-octane-1,5-diol and cyclo-octane-1,5-dione

Abstract

Single-crystal X-ray analyses of cis-cyclo-octane-1,5-diol (1) and cyclo-octane-1,5-dione (2) have established that the eight-membered rings in both compounds adopt boat-chair conformations in the solid state. The observed geometries accord well with those derived by force-field methods. Monoclinic crystals of (1) belong to space group Cc, a= 9.119(4), b= 11.717(5), c= 8.118(4)Å, β= 108.35(5)°, Z= 4. Crystals of (2) are orthorhombic, space group P2₁2₁2₁, a= 13.195(6), b= 11.425(5), c= 5.258(3)Å, Z= 4. Both crystal structures were solved by direct methods and refined by full-matrix least-squares calculations to R 0.035 for (1) and 0.078 for (2) over 740 and 850 statistically significant reflections, respectively, measured by diffractometer.