ISSN:
1573-4900
Keywords:
Crystal packing
;
Crystal prediction
;
Organic crystals
;
Molecular crystals
;
Crystal design
Source:
Springer Online Journal Archives 1860-2000
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
Summary Recent progress in solving the crystal packing problem from molecular information only for organic molecules containing heteroatoms leads to good agreement between ‘predicted’ and experimentally determined crystal structures. Until now these complex computations have not been used for a ‘true’ prediction prior to experiment. In this contribution experimentally unknown crystal structures of heteroatom-containing molecules are predicted for the first time at the level of atomic coordinates. The examples are easily verifiable; the first prediction deals with a novel racemic modification of cyclo-di-alanyl, of which only the enantiomerically pure cyclo-l-alanyl-l-alanyl crystal structure is known, and the second prediction with a new crystal modification of cyclo-bis(dehydro-alanyl).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00708708
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