Molecular structure of 5,10-dimethoxybenzo[j]fluoranthene

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Abstract
The molecular and crystal structure of the synthetic 5,10-di-methoxy derivative of the carcinogen benzo[j]fluoranthrene has been determined by direct methods from X-ray diffractometric data and refined to an R index 0.041 over 2788 independent reflections. The benzo ring is inclined at ∼ 3° to the almost planar fluoranthene moiety (carbon atoms have r.m.s. deviation of 0.02 Å from the carbon-atoms plane); the methoxy carbon atoms lie within 0.2 Å of the molecular plane. Corresponding bond lengths (e.s.d. 0.004 Å for carbon-oxygen and carbon-carbon) and angles lie within 3σ for the two independent molecules, with mean dimensions of methoxy groups: C-C = 1.422, C-O = 1.372 σ, C-O-C = 117.4°.