1. 7-(2,4-Dichlorophenyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
- Author
-
Li-Rong Wen, Huai-Yuan Xie, and Shu-Wen Wang
- Subjects
Halogen bond ,Crystallography ,Pyrimidine ,Hydrogen bond ,Stacking ,General Chemistry ,Dihedral angle ,Condensed Matter Physics ,Bioinformatics ,Ring (chemistry) ,Organic Papers ,Pyrazolopyrimidine ,chemistry.chemical_compound ,chemistry ,Sulfanyl ,QD901-999 ,General Materials Science - Abstract
In the molecule of the title compound, C14H8Cl2N4S, all the ring atoms in the pyrazolopyrimidine system are almost coplanar, the largest deviation from the mean plane being 0.027 (2) Å for a C atom. The conformation of the methylsulfanyl group is antiperiplanar, with a torsion angle of −176.7 (2)°. A weak intermolecular C—H...N hydrogen bond and a Cl...N halogen bond [Cl...N = 3.196 (5) Å] with a nearly linear N...Cl—C angle [174.2 (1)°] link the molecules into a two-dimensional assembly. Face-to-face π–π stacking, with a centroid–centroid separation of 3.557 (2) Å and an angle of 7.1 (1)° between the two planes, completes the intermolecular interactions in the solid state.
- Published
- 2009