Halogen bonding in crystal structure of 1-methylpyrrol-2-yl trichloromethyl ketone

The crystal and molecular structure of 1-methylpyrrol-2-yl trichloromethyl ketone (PTK) was determined and the C-(ClO)-O-... halogen bonds were found. Additionally weak C-(HO)-O-... hydrogen bonds exist in this crystal structure. The motifs containing halogen bond and related through translation symmetry are observed in PTK structure. Hence the so-called halogen bonding cooperative effect is analyzed. The anisotropy of the electron charge density for Cl-atom within C-(ClO)-O-... contact in crystal of PTK was experimentally detected. (c) 2006 Elsevier B.V. All rights reserved.