Abstract
The molecule of the title compound, C11H8BrN3O, is close to planar (r.m.s. deviation of all 16 non-H atoms = 0.103 Å), a conformation stabilized by an intramolecular N—H⋯N hydrogen bond, which generates an S(5) ring. In the crystal structure, supramolecular chains mediated by C—H⋯O contacts (along a) are linked into a double layer via N⋯Br halogen bonds [3.207 (5) Å] and C—Br⋯π interactions [Br⋯ring centroid(pyrazine) = 3.446 (3) Å]. The layers stack along the b axis via weak π–π interactions [ring centroid(pyrazine)⋯ring centroid(benzene) distance = 3.803 (4) Å].
Highlights
Fundaçao Oswaldo Cruz, Instituto de Tecnologia em Fármacos - Farmanguinhos, R
H atoms treated by a mixture of independent and constrained refinement max = 0.55 e Å 3
The molecule of the title compound, C11H8BrN3O, is close to planar (r.m.s. deviation of all 16 non-H atoms = 0.103 Å), a conformation stabilized by an intramolecular N—H N
Summary
Fundaçao Oswaldo Cruz, Instituto de Tecnologia em Fármacos - Farmanguinhos, R. Sizenando Nabuco 100, Manguinhos, 21041-250 Rio de Janeiro, RJ, Brazil, b. CHEMSOL, 1 Harcourt Road, Aberdeen AB15 5NY, Scotland, cCentro de Desenvolvimento Tecnológico em Saúde (CDTS), Fundação Oswaldo Cruz (FIOCRUZ), Casa Amarela, Campus de Manguinhos, Avenida Brasil 4365, 21040-900 Rio de Janeiro, RJ, Brazil, and dDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia. R factor = 0.054; wR factor = 0.163; data-to-parameter ratio = 14.3
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