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2-Sulfanylidene-1,3-dithiolo[4,5-b]naphtho-[2,3-e][1,4]dithiine-5,10-dione.


ABSTRACT: The title mol-ecule, C(13)H(4)O(2)S(5), is folded by 47.83?(6)° along the S?S vector of the [1,4]dithiine six-membered ring, with the naphtho-quinone and [1,3]dithiole-2-thione moieties being nearly planar [largest deviations from least-squares planes = 0.028?(2) and 0.016?(1)?Å, respectively]. This boat conformation is close to that observed in the analogous compound [Mendez-Rojas et al. (2001). J. Chem. Crystallogr.31, 17-28] including a 2-oxo group [folding angle: 42.3?(1)° at 213?(2)?K]. Both compounds are indeed isomorphous, and the small difference in the folding angle probably results from the involvement of the thioxo group of the title compound in inter-molecular S?S contacts [3.5761?(13)?Å]. In the crystal structure, mol-ecules are stacked in the [100] direction, with dithiole rings making ?-? inter-actions. In a stack, alternating short and long separations are observed between the centroids of dithiole rings, 3.5254?(17) and 4.7010?(18)?Å.

SUBMITTER: Mendez-Rojas MA 

PROVIDER: S-EPMC3247576 | BioStudies | 2011-01-01T00:00:00Z

REPOSITORIES: biostudies

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