Crystal structure of (S)-5,7-diphenyl-4,7-di-hydro-tetra-zolo[1,5-a]pyrimidine.

ABSTRACT: The title compound, C16H13N5, was synthesized by coupling amino-tetra-zole with chalcone in the presence of an amine organocatalyst derived from chincona alkaloid. There are two mol-ecules, A and B, in the asymmetric unit. In mol-ecule A, the dihedral angles between the partly hydrogenated pyrimidine ring system (r.m.s. deviation = 0.056?Å) and the sp (2)- and sp (3)-bonded phenyl groups are 33.32?(11) and 86.53?(11)°, respectively. The equivalent data for mol-ecule B are 0.049?Å, and 27.05?(10) and 85.27?(11)°, respectively. In the crystal, A+B dimers linked by pairs of N-H?N hydrogen bonds generate R 2 (2)(8) loops. The dimers are linked by aromatic ?-? stacking inter-actions [shortest centroid-centroid separation = 3.5367?(15)?Å], which results in a three-dimensional network.

SUBMITTER: Price IK 

PROVIDER: S-EPMC4438826 | biostudies-other | 2015 Apr

REPOSITORIES: biostudies-other