Abstract
In the title molecule, C10H9BrN4S, the dihedral angle between the triazole and benzene rings is 12.32 (19)°. An intramolecular C—H⋯S hydrogen bond generates an S(6) ring motif. In the crystal packing, centrosymmetrically related molecules are linked into a dimer by N—H⋯S hydrogen bonds, and the dimers are linked into a chain running along [11] by Br⋯N short contacts [3.187 (3) Å]. The crystal packing is further strengthened by π–π interactions involving the triazole ring [centroid–centroid distance = 3.322 (2) Å].
Highlights
In the title molecule, C10H9BrN4S, the dihedral angle between the triazole and benzene rings is 12.32 (19)
Centrosymmetrically related molecules are linked into a dimer by N—H S hydrogen bonds, and the dimers are linked into a chain running along
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
R factor = 0.046; wR factor = 0.121; data-to-parameter ratio = 22.3. C10H9BrN4S, the dihedral angle between the triazole and benzene rings is 12.32 (19). An intramolecular C—H S hydrogen bond generates an S(6) ring motif. Centrosymmetrically related molecules are linked into a dimer by N—H S hydrogen bonds, and the dimers are linked into a chain running along [111] by Br N short contacts [3.187 (3) Å]. The crystal packing is further strengthened by – interactions involving the triazole ring [centroid–centroid distance = 3.322 (2) Å]
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