The system we concentrate on is Ibuprofen, or isobutylphenylpropionic acid. Ibuprofen is a commercially available and widely used drug, member of the non-steroidal anti-inflammatory pharmaceutical ingredients. From a manufacturing point of view, ibuprofen has been identified as an API which crystallises in different crystal shapes depending on the solvent used during the synthesis process, which makes it a molecule particularly suited to the objectives of this work. The molecular structure of ibuprofen comprises of a phenyl ring with two para-substituents -an iso-propyl group and a propionic acid functionality. The molecular structure is characterised by several internal torsional angles, which translate into a moderate degree of flexibility. The aliphatic carbon bonded to the carboxylic acid functionality is a chiral centre and so two stereoisomers of ibuprofen exist, known as S -ibuprofen and Ribuprofen, where the former is the biologically active form. Until the early 2000s, the only known crystal form of racemic ibuprofen (phase I) was monoclinic ibuprofen with a space group P2 1 /c. In 2008 phase II was found through the use of differential scanning calorimetry. The synthesis of an enantiopure crystal form of Sibuprofen has also been reported in literature. Here we consider the most stable form I crystal form of racemic ibuprofen, obtained from the CSD under the deposition code of 128796.