Investigation of property prediction for pharmaceutical co-crystals using synchrotron radiation based X-ray study

2016 Fiscal Year Final Research Report

• Project/Area Number: 26460057
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical pharmacy
• Research Institution: Japan Synchrotron Radiation Research Institute
• Principal Investigator: Sugimoto Kunihisa 公益財団法人高輝度光科学研究センター, 利用研究促進部門, 研究員 (00512807)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: 共結晶体 / 放射光 / 精密構造解析 / 物性予測

Outline of Final Research Achievements

Co-crystals of caffeine-oxalic acid and caffeine-malonic acid were synthesized as single crystal. Synchrotron radiation X-ray diffraction experiment (SR-XRD) performed at single crystal analysis beamline BL02B1/SPring-8. The charge density distribution and electrostatic potential map of co-crystals were successfully visualized by charge density study using high-resolution X-ray diffraction data. We elucidate the hydrogen bonding in co-crystal of caffeine-oxalic acid quantitatively stronger than that of caffeine-malonic acid. To directly visualize of intermolecular interaction by charge density study using SR-XRD does not only push the investigation of efficient way of design for pharmaceutical complex, but also contribute to development of functional materials.

Free Research Field

構造物性