What Is Small Molecule Crystal Structure Analysis?

Chemical or small molecule crystallography is a technique that employs single crystal X-ray or electron diffraction 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 and electrons 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.

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

Products | Application notes

XtaLAB Synergy-S

Our most popular diffractometer for Chemical Crystallography and Mineralogy, configured with either single or dual microfocus sealed tube X-ray sources and an extremely low noise direct X-ray detection detector.

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XtaLAB Synergy-R

Our most popular diffractometer for Protein Crystallography, configured with a high-flux rotating anode X-ray source and an extremely low noise direct X-ray detection detector.

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XtaLAB Synergy-DW

Spectacular performance combined with dual wavelength versatility, provides the perfect answer for high-capacity Chemical Crystallography labs or for X-ray facilities that support Chemical Crystallography and Protein Crystallography.

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XtaLAB Synergy-i

An entry-level single crystal X-ray diffractometer for Chemical Crystallography configured with microfocus sealed tube technology and a direct X-ray detection detector.

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XtaLAB SynergyCustom

A bespoke, extremely high-flux diffractometer with custom enclosure and the flexibility to utilize both ports of the rotating anode X-ray source.

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XtaLAB mini II

A benchtop single crystal X-ray diffractometer ideal for chemical crystallography and teaching.

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XtaLAB Synergy Flow

Robotic sample changer to provide unattended data acquisition, enhanced productivity and standardized workflow to your research environment.

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XtalCheck-S

Automated tool for performing in situ crystallography experiments on existing X-ray diffractometers.

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CrysAlisᴾᴿᴼ

User-inspired data collection and data processing software for small molecule and protein crystallography.

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Intelligent Goniometer Head 2 (IGH2)

The smallest detachable motorized goniometer head on the market.

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ACTOR 2

Automated crystal transport, orientation and retrieval robot specifically designed for high-throughput structural biology.

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XtaLAB Synergy-ED

A new and fully integrated electron diffractometer for measuring submicron crystals, utilizing a seamless workflow from data collection to structure determination of crystal structures.

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