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Ab initio prediction of the polymorphic structures of pyrazinamide: A validation study

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Academic year: 2017

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Fig. 1. Graph of energy difference vs. the torsion angle N(3)–C(2)–C(1)–N(1).
Fig. 2. The crystal energy landscape showing all the possible predicted stable crystal  structures of the pyrazinamide molecule along with the minimised experimental
TABLE  I.  List  of  lowest  energy  conformers  identified  via  ab initio CSP  together  with  the  reproduced experimental polymorphs ( δ,  α and  ) of pyrazinamide
Fig. 3. Overlay of: 1) Str8 (blue) with the experimental form (green), 2) Str20 (blue) with  experimental form (green) and 3) Str99 (blue) with experimental form (green)
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