Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam

Nowell, H.; Price, S.L.

doi:10.1107/S0108768105018549

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 3
An overlay of the ab initio gas-phase optimized conformer (green) with the observed conformers in form I (major component of disorder only, red), form II (blue, similar to form III) and form IV (yellow). The r.m.s. deviation for all atoms from gas-phase optimized conformer and form I (powder) is 1.96 Å, form I (major component of disorder from single-crystal determination) is 1.91 Å, form II is 1.30 Å, form III (BISMEV01) is 1.29 Å, form III (BISMEV02) is 1.91 Å and form IV is 1.36 Å.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 61| Part 5| September 2005| Pages 558-568

doi:10.1107/S0108768105018549

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