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4-Bromo-benzoic acid-6-(4-bromo-phen-yl)-3-methyl-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole (1/1).

ABSTRACT: In the title 1:1 co-crystal, C(10)H(7)BrN(4)S·C(7)H(5)BrO(2), the triazolothia-diazole system is approximately planar [with a maximum deviation of 0.030?(4)?Å] and forms a dihedral angle of 8.6?(1)° with the bromo-phenyl ring. In the carb-oxy-lic acid mol-ecule, the carboxyl group is rotated by 6.4?(3)° out of the benzene ring plane. The crystal structure features O-H?N and C-H?O hydrogen bonds, ?-? stacking inter-actions [centroid-centroid distances = 3.713?(2), 3.670?(2) and 3.859?(3)?Å] and short S?N [2.883?(4)?Å] contacts.

SUBMITTER: Kapoor K

PROVIDER: S-EPMC3344123 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

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4-Bromo-benzoic acid-6-(4-bromo-phen-yl)-3-methyl-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole (1/1).

Kapoor Kamini K Gupta Vivek K VK Paul Satya S Sahi Seema S Kant Rajni R

Acta crystallographica. Section E, Structure reports online 20120324 Pt 4

In the title 1:1 co-crystal, C(10)H(7)BrN(4)S·C(7)H(5)BrO(2), the triazolothia-diazole system is approximately planar [with a maximum deviation of 0.030 (4) Å] and forms a dihedral angle of 8.6 (1)° with the bromo-phenyl ring. In the carb-oxy-lic acid mol-ecule, the carboxyl group is rotated by 6.4 (3)° out of the benzene ring plane. The crystal structure features O-H⋯N and C-H⋯O hydrogen bonds, π-π stacking inter-actions [centroid-centroid distances = 3.713 (2), 3.670 (2) and 3.859 (3) Å] and s ...[more]

PMID: 22606126

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