Abstract
In the title compound, C14H13N3OS2, the thiophene ring is disordered over two orientations by ca 180° about the C—C bond axis linking the ring to the rest of the molecule, with a site-occupancy ratio of 0.651 (5):0.349 (5). The central 1,3,4-oxadiazole-2(3H)-thione ring forms dihedral angles of 9.2 (5), 4.6 (11) and 47.70 (7)° with the major and minor parts of the disordered thiophene ring and the terminal phenyl ring, respectively. In the crystal, no significant intermolecular hydrogen bonds are observed. The crystal packing is stabilized by π–π interactions [centroid–centroid distance = 3.589 (2) Å].
Highlights
C14H13N3OS2, the thiophene ring is disordered over two orientations by ca 180 about the C—C bond axis linking the ring to the rest of the molecule, with a site-occupancy ratio of 0.651 (5):0.349 (5)
R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger
Summary
Key indicators: single-crystal X-ray study; T = 296 K; mean (C–C) = 0.006 A; disorder in main residue; R factor = 0.048; wR factor = 0.156; data-to-parameter ratio = 12.2. C14H13N3OS2, the thiophene ring is disordered over two orientations by ca 180 about the C—C bond axis linking the ring to the rest of the molecule, with a site-occupancy ratio of 0.651 (5):0.349 (5). The central 1,3,4oxadiazole-2(3H)-thione ring forms dihedral angles of 9.2 (5), 4.6 (11) and 47.70 (7) with the major and minor parts of the disordered thiophene ring and the terminal phenyl ring, respectively. No significant intermolecular hydrogen bonds are observed. The crystal packing is stabilized by – interactions [centroid–centroid distance = 3.589 (2) A ]
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