Abstract
The molecule of the title compound, C8H8BrN3OS, is close to being planar, with maximum deviations of −0.127 (3) and 0.135 (5) Å for the N atoms of the –NH– and NH2– groups, respectively. Intramolecular N—H⋯N and O—H⋯N hydrogen bonds to the same acceptor N atom generate S(5) and S(6) ring motifs. In the crystal structure, molecules are connected into [010] chains by pairs of N—H⋯S hydrogen bonds with R 2 2(8) graph-set motifs. The crystal used for data collection was found to be an inversion twin.
Highlights
The molecule of the title compound, C8H8BrN3OS, is close to being planar, with maximum deviations of À0.127 (3) and 0.135 (5) Afor the N atoms of the –NH– and NH2– groups, respectively
Molecules are connected into [010] chains by pairs of N—HÁ Á ÁS hydrogen bonds with R22(8) graph-set motifs
The crystal used for data collection was found to be an inversion twin
Summary
Key indicators: single-crystal X-ray study; T = 296 K; mean (C–C) = 0.005 A; R factor = 0.030; wR factor = 0.063; data-to-parameter ratio = 13.4. The molecule of the title compound, C8H8BrN3OS, is close to being planar, with maximum deviations of À0.127 (3) and 0.135 (5) Afor the N atoms of the –NH– and NH2– groups, respectively. Intramolecular N—HÁ Á ÁN and O—HÁ Á ÁN hydrogen bonds to the same acceptor N atom generate S(5) and S(6) ring motifs. Molecules are connected into [010] chains by pairs of N—HÁ Á ÁS hydrogen bonds with R22(8) graph-set motifs. The crystal used for data collection was found to be an inversion twin. For bond-length data, see: Allen et al (1987). For hydrogen-bond motifs, see: Bernstein et al (1995)
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