A neutron diffraction study at 30 K of a cage compound, 5-hydroxy-7,10-dimethyltetracyclo[4.4.0.03,9.04,8]decan-2-one

Abstract

Abstract. C12H~602, Mr= 192.3, monoclinic, P2Jc, a=10.744(3), b=15.211(4), c= 11.986 (3) A, fl = 93.94 (3) °, it = 1.2602 (2) A (from measurements on a ruby crystal), V=1954(1)A 3, Z=8, Dx= 1.31gcm -3, m.p. 357.2-357.7K, T=30K, R= 4.79% for 3196 reflexions. The structural unit is a dimer held together by weak hydrogen bonds. Dimerization occurs in two ways. Structural details for a reaction pathway involving intramolecular hydrogen 0108-2701/89/030423-06503.00 transfer of a methine hydrogen to a trans-annular keto-carbon atom are considered.