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The title molecule, C9H7BrN4OS, is essentially planar [r.m.s. deviation = 0.066 (2) Å], the maximum deviation from the mean plane through the non-H atoms being 0.190 (3) Å for the terminal amine N atom. In the crystal, molecules are linked through N—H
O and N—HS interactions, generating infinite chains along the b-axis direction. In turn, the chains are stacked along the a axis via π–π interactions [centroid–centroid distance = 3.470 (2) Å] and further connected by N—HBr interactions into a three-dimensional network. An intramolecular N—HO hydrogen bond is also observed.
O and N—HS interactions, generating infinite chains along the b-axis direction. In turn, the chains are stacked along the a axis via π–π interactions [centroid–centroid distance = 3.470 (2) Å] and further connected by N—HBr interactions into a three-dimensional network. An intramolecular N—HO hydrogen bond is also observed.organic compoundsOpen access
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In the title compound, C15H11BrN4OS, the least-squares plane through the 5-bromoisatin fragment forms a dihedral angle of 13.63 (14)° with the phenyl ring. The molecular conformation features intramolecular N—HN and N—HO hydrogen bonds. In the crystal, molecules are connected via pairs of N—HO interactions into centrosymmetric dimers. Additionally, π–π stacking interactions link molecules into chains parallel to the a axis with short CC distances being observed between the phenyl and thiocarbonyl [3.236 (8) Å] groups and between the thiocarbonyl and carbonyl [3.351 (4) Å] groups of stacked molecules.
N and N—HO hydrogen bonds. In the crystal, molecules are connected via pairs of N—HO interactions into centrosymmetric dimers. Additionally, π–π stacking interactions link molecules into chains parallel to the a axis with short CC distances being observed between the phenyl and thiocarbonyl [3.236 (8) Å] groups and between the thiocarbonyl and carbonyl [3.351 (4) Å] groups of stacked molecules.
