Acta Cryst. (2000). B56, 1011-1017 [doi:10.1107/S0108768100010636]
Abstract: Single-crystal X-ray structures are presented for three forms of 5H,10H-dithiolo[2,3-b]-2,5-benzodithiocine-2-thione. The ![[alpha]](/logos/entities/alpha_rmgif.gif)
(at 150 K) and ' (at ambient) forms are very similar and differ only in the presence of crystallographic m symmetry in the molecules of ', which is absent in the case of . This pair is related by an order-disorder transition. The ![[beta]](/logos/entities/beta_rmgif.gif)
phase (also determined at 150 K) has a different structure in terms of the molecular packing from either of the other two and therefore constitutes a true polymorph. Molecular mechanics calculations indicated that the most stable CHCl3-solvated conformations for the title compound were a pair of twisted U-shaped enantiomers, UR and UL, i.e. similar to the arrangements found in the and phases, with the low-lying saddle point between them corresponding to the situation in the ' phase. These calculations also indicated that the most stable CHCl3-solvated conformation for the related dibromo-5H,10H-dithiolo[2,3-b]-2,5-benzodithiocine-2-thione was Z-shaped, in agreement with the crystal structure determined earlier for its DMSO solvate [Wang et al. (1998). Synthesis, pp. 1615-1618].
Online 1 December 2000
 |   Structure factor file (CIF format) (138.7 kbytes) |
| Structure factor file (CIF format) (95.2 kbytes) |
| Structure factor file (CIF format) (247.1 kbytes) |
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