Abstract
In the molecule of the title compound, C21H20BrN3O3, the pyrimidine ring is oriented at dihedral angles of 80.87 (3) and 15.99 (3)°, respectively, to the pyrimidine and bromophenyl rings. The dihedral angle between the two benzene rings is 88.37 (3)°. In the crystal structure, intermolecular N—H⋯O and O—H⋯N hydrogen bonds link the molecules. A π–π contact between pyrimidine and phenyl rings [centroid–centroid distance = 3.776 (3) Å] may further stabilize the structure. The methine H and the methyl C and H atoms are disordered over two positions and were refined with occupancies of 0.522 (13) and 0.478 (13).
Highlights
In the molecule of the title compound, C21H20BrN3O3, the pyrimidine ring is oriented at dihedral angles of 80.87 (3) and 15.99 (3), respectively, to the pyrimidine and bromophenyl rings
The methine H and the methyl C and H atoms are disordered over two positions and were refined with occupancies of 0.522 (13) and 0.478 (13)
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HK2614)
Summary
Key indicators: single-crystal X-ray study; T = 298 K; mean (C–C) = 0.010 A; disorder in main residue; R factor = 0.062; wR factor = 0.162; data-to-parameter ratio = 13.2. In the molecule of the title compound, C21H20BrN3O3, the pyrimidine ring is oriented at dihedral angles of 80.87 (3) and 15.99 (3), respectively, to the pyrimidine and bromophenyl rings. The dihedral angle between the two benzene rings is 88.37 (3). Intermolecular N—HÁ Á ÁO and O—HÁ Á ÁN hydrogen bonds link the molecules. A – contact between pyrimidine and phenyl rings [centroid– centroid distance = 3.776 (3) A ] may further stabilize the structure. The methine H and the methyl C and H atoms are disordered over two positions and were refined with occupancies of 0.522 (13) and 0.478 (13). For bond-length data, see: Allen et al (1987)
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