Polymorphism of 7-dimethylaminocyclopenta[c]coumarin: packing analysis and generation of trial crystal structures
- 1 February 1996
- journal article
- Published by International Union of Crystallography (IUCr) in Acta crystallographica Section B, Structural science, crystal engineering and materials
- Vol. 52 (1) , 201-208
- https://doi.org/10.1107/s0108768195008895
Abstract
The crystal structures of two polymorphs of the title compound [Pbca and Pna21; Jasinski & Woudenberg (1995). Acta Cryst. C51, 107–109] were analysed. Packing energies and indices were compared. Molecules in the two forms show a slight conformational difference; both conformers were packed in some of the most frequent space groups for organic molecules (P21, P21/c, P212121 and Pna21) using a computer program for crystal structure generation and prediction (PROMET3). The results of such calculations are used to provide tentative explanations for the preference of the two conformers for centrosymmetric and non-centrosymmetric space groups. Several comments on general problems encountered in crystal structure prediction are also presented, concerning in particular the multi-minima structure of the potential energy hypersurface.Keywords
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