1987
DOI: 10.1093/carcin/8.9.1323
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X-ray refinement of the crystal and molecular structure of 1,12-dimethylbenz[a] anthracene

Abstract: The molecular and crystal structure of 1,12-dimethylbenz[a]anthracene, one of the least carcinogenic of the benz[a]anthracenes, has been refined, from new X-ray diffractometric data collected at room temperature, to an R index 0.047 over 1217 independent reflections. Improved determination of molecular geometry shows that steric strain arising from the presence of two bay-methyl substituents causes even greater molecular distortion than in the highly carcinogenic 7,12-dimethylbenz[a]anthracene, with the benzo … Show more

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Cited by 6 publications
(2 citation statements)
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“…This implies that a methyl group adjacent to a bay region is more flexible than an aromatic ring. In some cases there is considerable overcrowding (as in 7,14- (19,30,31) and the points do not lie very near to the line which has been drawn with intercepts of 18°for Figure 6 and Table V. the sum of the angles and 80°for the sum of torsion angles. The general trend, however, is indicated in Figure 6.…”
Section: Resultsmentioning
confidence: 81%
“…This implies that a methyl group adjacent to a bay region is more flexible than an aromatic ring. In some cases there is considerable overcrowding (as in 7,14- (19,30,31) and the points do not lie very near to the line which has been drawn with intercepts of 18°for Figure 6 and Table V. the sum of the angles and 80°for the sum of torsion angles. The general trend, however, is indicated in Figure 6.…”
Section: Resultsmentioning
confidence: 81%
“…Isomeric monomethylbenz[a]anthracenes (MBA's) encompass a wide range of carcinogenic activities (Wislocki, Fiorentini, Fu, Yang & Lu, 1982). They, and the dimethylbenz[a]anthracenes (DMBA's), vary in shape from the appreciably distorted or type II (Briant, Jones & Shaw, 1985) when either or each of the bay sites 1 and 12 carries a substituent (Jones & Shaw, 1987), to the almost planar, with methyl substituted at a non-bay site as in 11-MBA (Briant & Jones, 1984). 5-MBA is one of the less carcinogenically active MBA's and determination of its crystal and molecular structure is of especial interest in that substitution is at the phenanthrenic K region, directly opposite the bay.…”
mentioning
confidence: 99%