Crystal and molecular structure of 1-(p-bromobenzoyl)-2-methyl-1,2,3,4-tetrahydroquinoline

Abstract

Crystals of the title compound, C₁₇H₁₆BrNO, are monoclinic, space group P2₁/n, unit-cell parameters a= 14.48, b = 6.20, c = 16.72 Å, and β = 97.35 °. Three-dimensional data were collected with CuK αradiation using an automatic diffractometer. The structure was solved by the heavy-atom method and refined by block diagonal least squares to anR index of 0.088 for 2210 reflections. The main features obtained from our studies are (i) the C=O group is orientedanti to the benzene ring, in agreement with the nmr studies; (ii) the C(2) proton is equatorial while the methyl group at C(2) is in an axial position, also in agreement with nmr data. The bromobenzoyl ring and the benzene ring are at 64° to each other, while the carbonyl >C=O and the bromobenzoyl groups Br are at 42° to each other.