Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
نویسندگان
چکیده
منابع مشابه
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam.
A new approach to the crystal structure prediction of flexible molecules is presented. It is applied to piracetam, whose conformational polymorphs exhibit a variety of hydrogen-bond motifs but lack the intramolecular hydrogen bond found in the gas-phase ab initio optimized conformer. Stable crystal packing can result when favourable intermolecular interactions are made possible when the molecul...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section B Structural Science
سال: 2005
ISSN: 0108-7681
DOI: 10.1107/s0108768105018549