Crystal structure of 7-bromo-5,8-dihydroxy-4,4-dimethyl-4H-naphthalen-1-one

Abstract

An X-ray diffraction study of the 7-bromo-5,8-dihydroxy-4,4-dimethyl-4H-naphthalen--1-one (1), obtained by bromination of 5,8-dihydroxy-4.4-dimethyl-4H-naphthalen-1-one with molecular bromine, gave unambiguous proof of its regiochemistry. Crystal is monoclinic, space group P2(1)/c, and the unit cell parameters are a = 8.300(1), b = 14.101(1), c = 19.239(2) Angstrom, beta = 93.91(1)degrees, Z = 8. The final R factor at room temperature was 0.036 for 1717 observed reflections. The molecular structure is essentially planar, with the exception of the geminal methyl groups, and no unusual bond lengths or angles were found.