Benzyl 2-(4-bromo-anilino)-4,4-dimethyl-6-oxo-cyclo-hex-1-enecarbodithio-ate: second triclinic polymorph.

ABSTRACT: The title structure, C(22)H(22)BrNOS(2), is a triclinic modification. Whereas the other reported modification crystallizes with just one mol-ecule in the asymmetric unit, the present modification has Z' = 2. The six-membered cyclo-hexene ring adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.674?(4)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.027?Å). For the second independent mol-ecule, the deviation is 0.669?(3)?Å and the r.m.s. deviation is 0.010?Å. The mol-ecular conformation of both mol-ecules is stabilized by intra-molecular N-H?S hydrogen bonds.

SUBMITTER: El Ashry el SH 

PROVIDER: S-EPMC2968632 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature