Karczmarzyk Zbigniew, Wolińska Ewa, Fruziński Andrzej
Acta Crystallogr Sect E Struct Rep Online. 2011 Feb 19;67(Pt 3):o651. doi: 10.1107/S1600536811005411.
The title compound, C(28)H(27)N(5)O, was synthesized using palladium cross-coupling amination of 3-bromo-5,6-diphenyl-1,2,4-triazine with 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline. The oxazoline ring is almost planar, with a maximum atomic deviation of 0.023 (5) Å. The phenyl rings make dihedral angles of 29.0 (1) and 54.6 (1)° with the triazine ring while the benzene ring makes a dihedral angle of 0.6 (1)° with the oxazoline ring. The conformation of the mol-ecule is influenced by strong intra-molecular N-H⋯N and weak C-H⋯N hydrogen bonds. In the crystal, screw-axis related mol-ecules are linked into supra-molecular chains by inter-molecular C-H⋯O hydrogen bonds. π-π stacking is observed between the oxazoline and triazine rings of adjacent mol-ecules, with a centroid-centroid distance of 3.749 (2) Å.
标题化合物C(28)H(27)N(5)O是通过3-溴-5,6-二苯基-1,2,4-三嗪与2-[(4S)-4-叔丁基-4,5-二氢-1,3-恶唑-2-基]苯胺的钯交叉偶联胺化反应合成的。恶唑啉环几乎是平面的，最大原子偏差为0.023 (5) Å。苯环与三嗪环的二面角为29.0 (1)°和54.6 (1)°，而苯环与恶唑啉环的二面角为0.6 (1)°。分子构象受强分子内N-H⋯N和弱C-H⋯N氢键影响。在晶体中，通过分子间C-H⋯O氢键，与螺旋轴相关的分子连接成超分子链。在相邻分子的恶唑啉环和三嗪环之间观察到π-π堆积，质心-质心距离为3.749 (2) Å。
