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A new 4-oxo-4-phenylbutanoic acid polymorph
* 1, 2 , 1 , 1 , 1
1  Institute of Chemistry, Chernyshevsky Saratov State University
2  Institute of Biochemistry and Physiology of Plants and Microorganisms RAS


A new Z = 8, Z' = 2 polymoroph of 4-oxo-4-phenylbutanoic (β-benzoylpropionic) acid, C10H10O3, was obtained. The previously published two polymorphs with CCDC codes VERMAG and VERMAG01 crystallize with Z = 4, Z' = 1 in monoclinic space groups P21/c [a = 15.071(10), b = 5.435(9), c = 16.058(10), β = 129.57(10)] and P21/n [a = 12.728(6), b = 5.200(3), c = 14.426(6), β = 111.33(3)], respectively. Reported herein polymorph crystallizes in the monoclinic space group P21/c and has significant larger cell volume of 1754.51 Å3 [a = 15.2673(6), b = 5.2028(2), c = 22.3063(8), β = 98.0217(7)]. Structurally, new polymoroph differs from two known other slightly (RMSD of about 0.112-0.183 Å). All polymorphs contain dimers of molecules bounded by intermolecular hydrogen bonds leaving carbonyl groups at position 4 unaffected. 

Keywords: 4-oxo-4-phenylbutanoic acid, β-benzoylpropionic acid, new polymorph, dimers, hydrogen bonds
Comments on this paper
Alberto Girlando
X-ray data
Interest in polymprphis is growing. You should make available the *.cif file of the new polymorph, and perhaps add a Table in which the structural parameters of the three polymorphs are compared. Can you anything about the relative thermodynamic stability of the polymorphs ?

Vyacheslav Grinev
to Dr. Alberto Girlando
Thank you for interest to our work. To deposite in CCDC and to publish our data about this polymorph are in our nearest future planes. The TD stability we can estimate via DFT calculations, probably. Thank you for this idea.