Molecular dimensions in crystals of methyl-substituted and other derivatives of benz[a] anthracene

The crystal structure of 1-methyltriphenylene

“…At 1.350) Ä and 1.36(1) Ä respectively, C6 -C7 and CIO -Cll in the unmethylated rings of 1-MET are quite the shortest C -C bonds in either 1-MET or triphenylene, and are similar in length to recent determinations of K-region bonds in methylbenz[a]anthracenes. The ring-methyl C-C bond in 1-MET is comparable with the 1.50 -1.52 Ä observed in methylbenz[a]anthracenes (Briant, Jones and Shaw, 1985).…”

Absolute configurations of K-region epoxide enantiomers of 3-methylcholanthrene, benz[a]anthracene, and benzo[a]pyrene

“…Hence dibenz[o,h]anthracene 5(S),6(fi)-epoxide enantiomer is predicted to be more strongly retained by the ionically bonded fi-DNBPG (8). The fi,S enantiomers of nonplanar PAHs (1-methyl-BA, 12-methyl-BA, 7,12-dimethyl-BA, and benzo[c]phenanthrene (34)(35)(36)) are more strongly retained by the ionically bonded fi-DNBPG (Figure 5; ref 8,9,11,22).…”

Stereoselective formation and hydration of 12-methylbenz[a]anthracene 5,6-epoxide enantiomers by rat liver microsomal enzymes

“…It may be noted that BA is a planar molecule, whereas the 1 ,2,3,4-benzo ring in 12-MBA is at an angle of approx. 210 relative to the anthracene nucleus (Briant et al, 1985). It is apparent that the non-planarity due to the C(12)-methyl group does not significantly alter the stereoheterotopic interaction between the cytochrome P-450 isoenzyme and the 5,6-double bond of the BA molecule.…”