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 6
Crystal structures within 5 kJ mol⁻¹ of the global minimum in terms of E_tot. Each symbol represents a different structure type as defined in the key. Black points are calculated hypothetical structure types (1–10) and red points are calculated structures types that have been observed experimentally (red squares, diamonds and triangles represent type II, III and IV structures, respectively). Results of expmincon calculations (solid red points, see Table 2

) do not correspond exactly to structures found in the searches (hollow red points) because θ₁ and θ₂ were constrained to the exact experimental values in expmincon calculations. Form I calculated structures are outside the energy range in this plot.

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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