Small Molecule Crystal Structure Analysis

Chemical or small molecule crystallography is a technique that employs single crystal X-ray diffraction (SCX) to unambiguously determine the three-dimensional structure of molecules. When molecules crystalize (think sugar) they form a three-dimensional regular arrangement of molecules. X-rays are diffracted by crystals and the diffraction pattern so created can be measured and analyzed to determine the atomic arrangements within the molecule being studied.  The technique provides accurate and precise measurements of molecular dimensions in a way that no other method can approach.

Small Molecule Crystallography

The technique may be applied to compounds of both chemical and biological interest, including new synthetic chemicals, catalysts, pharmaceuticals, and natural products. A frequent use is the identification of natural products, or of the products of synthetic chemistry experiments; however, detailed molecular geometry, intermolecular interactions and absolute configuration can also be studied.

See the article "What is This?" A Structure Analysis Tool for Rapid and Automated Solution of Small Molecule Structures by Takashi Matsumoto, Akihito Yamano, Takashi Sato, Joseph D. Ferrara, Fraser White and Mathias Meyer in Journal of Chemical Crystallography (2021) 51:438–450.

Some of the important information that can be derived from this technique include:

  • Molecular structure and geometry
  • Absolute structure and configuration
  • Structural changes that occur at non-ambient conditions
  • Structural changes that occur in a high-pressure environment
  • Charge density distribution
  • Intermolecular interactions
  • Polymorph characterization for pharmaceutical compounds

Application notes

The following application notes are relevant to this technique

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