Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction†,CrystEngComm

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Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction†
CrystEngComm ( IF 2.6 ) Pub Date : 2018-05-30 00:00:00 , DOI: 10.1039/c8ce00625c
Paolo Lucaioli _{1,

2,

3,

4,

5} , Elisa Nauha _{1,

2,

3,

4,

5} , Ilaria Gimondi _{5,

6,

7,

8} , Louise S. Price _{5,

7,

9,

10} , Rui Guo _{5,

7,

9,

10} , Luca Iuzzolino _{5,

7,

9,

10} , Ishwar Singh _{1,

2,

3,

4,

5} , Matteo Salvalaglio _{5,

6,

7,

8} , Sarah L. Price _{5,

7,

9,

10} , Nicholas Blagden _{1,

2,

3,

4,

5}

Affiliation

A conformational polymorph (γ) of succinic acid was discovered in an attempt to purify a leucine dipeptide by cocrystallization from a methanol solution in the presence of various impurities, such as trifluoroacetic acid. The new γ-form was found to have crystallized concomitantly with the most stable β form. In light of this situation, a crystal structure prediction study was undertaken to examine the polymorph landscape. These studies reveal that the γ polymorph is thermodynamically competitive with the other observed polymorphs; having a more stable folded conformation than the planar crystalline conformation in the β form, but being stabilized less by the intermolecular interactions. Simulations and experiment show that the folded conformation is dominant in solution, but that trapping long-lived crystals of the new metastable polymorph may be challenging. Thus the γ polymorph provides a stringent test of theories for predicting which thermodynamically plausible structures may be practically important polymorphs.

更新日期：2018-05-30

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