Abstract
The title compound, C7H4S3, is crystallizes in the monoclinic space groupP21/n; it is the second polymorph, the first having been reported recently in space groupC2/c[Boukebbouset al.(2016)IUCrData,1, x161688]. The molecule displays an almost planar geometry with two fused rings [S10—C3—C4—C9 torsion angle = 0.2 (5)°]. In the crystal, short S...S [3.555 (1) and 3.503 (1) Å] contacts and π–π aromatic stacking [shortest centroid–centroid separation = 4.006 (5) Å] sustain the three-dimensional molecular packing.
Highlights
The title compound, C7H4S3, is crystallizes in the monoclinic space group P21/n; it is the second polymorph, the first having been reported recently in space group C2/c [Boukebbous et al (2016) IUCrData, 1, x161688]
The title compound is a derivative of the 1,2-dithiole-3-thione family, which has attracted much interest because of the important bioactive properties and potential applications (Li et al, 2016, Russell et al, 2015), (Wallace et al, 2007)
Recrystallization of 3H-1,2benzodithiole-3-thione in toluene solution leads to a monoclinic polymorph in the space group C2/c (Boukebbous et al, 2016) whereas recrystallization in diethyl ether solution leads to a second polymorph in the monoclinic system, and space group P21/n
Summary
The title compound is a derivative of the 1,2-dithiole-3-thione family, which has attracted much interest because of the important bioactive properties and potential applications (Li et al, 2016, Russell et al, 2015), (Wallace et al, 2007). The 3H-1,2-benzodithiole-3-thione molecule is composed of an aromatic ring fused with five-membered ring that containing two S atoms and thione functional groups (Fig. 1). The molecule displays an almost planar geometry with two fused rings [S10—C3—C4—C9 = 0.2 (5)] with bond lengths of 2.064 (1), 1.738 (4), 1.726 (4) and 1.645 (3) Afor S1—S2, C5—S1, C3—S2 and C3—S10 bonds, respectively, and values of 94.0 (1) and 98.3 (1) observed for angles C5—S1—S2 and S1—S2—C3, respectively. The angle S2—C3—C4 [113.1 (2)] deviates from the expected value of 120 for a Csp atom (C3 S10 bond). A minor deviation (about 3) is observed for the angles S1— C5—C4 and C5—C4—C3 from the expected value of 120. Parallel displaced – aromatic stacking interactions [shortest centroid-to-centroid separation = 4.006 (5) A ] linking adjacent molecules into a three-dimensional network are observed
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