Crystal structure of (S)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine

被引:3
作者
Price, Ivy K. [1 ]
Rougeot, Celine [1 ]
Hein, Jason E. [1 ]
机构
[1] Univ Calif, Chem & Chem Biol, 5200 North Lake Rd, Merced, CA 95343 USA
来源
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2015年 / 71卷
基金
美国国家科学基金会;
关键词
crystal structure; tetrazolol[1,5-alpyrimidine; pi-pi stacking; hydrogen bonding;
D O I
10.1107/S2056989015002996
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
The title compound, C16H13N5, was synthesized by coupling aminotetrazole with chalcone in the presence of an amine organocatalyst derived from chincona alkaloid. There are two molecules, A and B, in the asymmetric unit. In molecule A, the dihedral angles between the partly hydrogenated pyrimidine ring system (r.m.s. deviation = 0.056 angstrom) and the sp(2)- and sp(3)-bonded phenyl groups are 33.32 (11) and 86.53 (11), respectively. The equivalent data for molecule B are 0.049 A, and 27.05 (10) and 85.27 (11), respectively. In the crystal, A+B dimers linked by pairs of N-H center dot center dot center dot N hydrogen bonds generate R-2(2)(8) loops. The dimers are linked by aromatic pi-pi stacking interactions [shortest centroid centroid separation = 3.5367 (15) angstrom], which results in a three-dimensional network.
引用
收藏
页码:O220 / U200
页数:10
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