title: 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 π-π stacking inter-actions [shortest centroid-centroid separation = 3.5367 (15) Å], which results in a three-dimensional network.
authors.affiliation: Chemistry and Chemical Biology, University of California, Merced, 5200 North Lake Road, Merced, CA 95343, USA.
authors.forename: Ivy K
authors.initials: IK
authors.lastname: Price
authors.affiliation: Chemistry and Chemical Biology, University of California, Merced, 5200 North Lake Road, Merced, CA 95343, USA.
authors.forename: Celine
authors.initials: C
authors.lastname: Rougeot
authors.affiliation: Chemistry and Chemical Biology, University of California, Merced, 5200 North Lake Road, Merced, CA 95343, USA.
authors.forename: Jason E
authors.initials: JE
authors.lastname: Hein
keywords: crystal structure; hydrogen bonding; tetra­zolo[1,5-a]pyrimidine; π–π stacking