Abstract
In the molecule of the title compound, C6H5BrN2O2, the dihedral angle between the nitro group and the aromatic ring is 4.57 (4)°. An intramolecular N—H⋯Br interaction results in the formation of a planar five-membered ring, which is oriented with respect to the aromatic ring at a dihedral angle of 1.64 (6)°. In the crystal structure, intermolecular N—H⋯N and N—H⋯O hydrogen bonds link the molecules.
Highlights
H-atom parameters constrained Ámax = 0.50 e A À3 Ámin = À0.62 e A À3 Absolute structure: Flack (1983), 469 Friedel pairs
An intramolecular N—HÁ Á ÁBr interaction results in the formation of a planar five-membered ring, which is oriented with respect to the aromatic ring at a dihedral angle of 1.64 (6)
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HK2621)
Summary
R[F 2 > 2(F 2)] = 0.039 wR(F 2) = 0.092 S = 1.00 1542 reflections 100 parameters 1 restraint. H-atom parameters constrained Ámax = 0.50 e A À3 Ámin = À0.62 e A À3 Absolute structure: Flack (1983), 469 Friedel pairs. Key indicators: single-crystal X-ray study; T = 296 K; mean (C–C) = 0.008 A; R factor = 0.039; wR factor = 0.092; data-to-parameter ratio = 15.4. In the molecule of the title compound, C6H5BrN2O2, the dihedral angle between the nitro group and the aromatic ring is 4.57 (4). An intramolecular N—HÁ Á ÁBr interaction results in the formation of a planar five-membered ring, which is oriented with respect to the aromatic ring at a dihedral angle of 1.64 (6). Intermolecular N—HÁ Á ÁN and N—HÁ Á ÁO hydrogen bonds link the molecules. Related literature For related structures, see: Arshad et al (2008, 2009); McPhail & Sim (1965); McWilliam et al (2001); Krishna Mohan et al (2004)
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