Structural Rationalization Directly from Powder Diffraction Data: Intermolecular Aggregation in 2-(Methylsulfonyl)ethyl Succinimidyl Carbonate

Abstract

Structural rationalization of molecular materials has relied largely on the application of single crystal X-ray diffraction techniques, although clearly such studies are restricted to those materials that can be prepared in the form of single crystals of appropriate size and quality. To broaden our structural understanding beyond such cases, there is considerable scope for applying techniques that have been developed recently to allow structure determination of molecular materials directly from powder diffraction data. In this light, this paper reports and discusses the structural properties of 2-(methylsulfonyl)ethyl succinimidyl carbonate. The structure determination was carried out directly from powder X-ray diffraction data, using the genetic algorithm technique for structure solution, followed by Rietveld refinement. This material is an example of a molecular crystal that contains several conventional strong hydrogen bond acceptor groups but does not contain any conventional strong hydrogen bond donor groups. The structure is found to contain a number of short C−H···O interactions.