Atomic-level structure of the amorphous drug atuliflapon <i>via</i> NMR crystallography
Jacob B. Holmes, Daria Torodii, M. Balodis, Manuel Cordova, Albert Hofstetter, Federico M. Paruzzo, Sten O. Nilsson Lill, Emma Eriksson, Pierrick Berruyer, Bruno Simões de Almeida, Mike Quayle, Stefan Norberg, Anna Svensk Ankarberg, Staffan Schantz, Lyndon Emsley
Abstract
chemical-shift-driven NMR crystallography. The ensemble of preferred structures allows us to identify a number of specific conformations and interactions that stabilize the amorphous structure. These include preferred hydrogen-bonding motifs with water and with other drug molecules, as well as conformations of the cyclohexane and pyrazole rings that stabilize structure by indirectly allowing for optimization of hydrogen bonding.
Topics & Concepts
CrystallographyAmorphous solidMaterials scienceDrugChemistryMedicinePsychiatryAdvanced NMR Techniques and ApplicationsNMR spectroscopy and applicationsMolecular spectroscopy and chirality