Crystal and molecular structure of Michler’s ketone as a pure phase

The pure phase crystals of Michler’s ketone, [4-(CH3)2NC6H4]2CO, are reported herein as monoclinic in the space group P21/c with Z’ = 2 by single-crystal X-ray diffraction. data collection title compound proved quite difficult, which could explain why structure has not been previously. crystallographically independent molecules asymmetric unit differ dihedral angles 24.60/30.34° and 25.25/27.20° between essentially planar 4-dimethylaminophenyl (DMAP) rings central C2C=O plane ketone 52.14 47.41°, respectively, DMAP planes. A ring each molecule overlaps lattice a methyl that overlays centroid opposite number (CMe-Cg distances 3.452 3.505 Å), describing sets trifurcated CAr-acceptor hydrogen bond interactions (HBIs). HBIs possess H∙∙∙CAr 2.90, 2.75, 2.86 Å; CMe∙∙∙Car 3.554(5), 3.798(5) 3.881(5) ÐCMe-H∙∙∙CAr 115.0, 121.3 167.7°, respectively. Stabilization is further achieved supramolecular synthons such CMe-H∙∙∙CAr (2.831 CAr-H∙∙∙O (2.561 Å) CAr-H∙∙∙H-CAr (2.290 coulombic CMe-Ocontact (3.209 Å). structures two were compared same found following co-crystals, adducts or salts: halogen-bonded adduct 1,4-diiodotetrafluorobenzene; hydrogen-bonded fluorinated phenol; coordination complex trimeric mercury acceptor; salts from protonation methylation at one amino nitrogen atoms.