Thermal conversion of a pyridine solvate to a de-solvate facilitated by rearrangement of chalcogen bonds. The solvate and non-solvate structures ofN-(2-nitro-4-(3-oxobenzo[d][1,2]selenazol-2(3H)-yl)phenyl)picolinamide

摘要

The pyridine solvate of benzisoselenazolinone1.pyridine is characterised by planar sheets of the benzisoselenazolinone1pierced by channels of pyridine molecules at an angle of 133 degrees, the pyridine molecules are held in place by NMIDLINE HORIZONTAL ELLIPSISSe chalcogen bonding to the isoselenazolinone moiety. These channels, which extend through the structure to the surface of the crystal, provide a means for escape of pyridine from the lattice when the crystal is heated toca.100 degrees C. Upon loss of the pyridine from these channels the remaining molecules undergo rearrangement to fill the space and in doing so the NMIDLINE HORIZONTAL ELLIPSISSe chalcogen bond in1.pyridine is replaced by a C & xe001;OMIDLINE HORIZONTAL ELLIPSISSe chalcogen bond to give the non solvate1(ex.DMF). The geometry of the chalcogen bond requires that the two benzisoselenazolinone ring systems which are essentially coplanar in1.pyridine twist by an angle of 138 degrees resulting in the formation of highly corrugated sheets in the non solvate.