Chemical / small molecule crystallography

Determine the three dimensional structure of molecules

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. 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.

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 application

Small Molecule, Single crystal

"What is This?" and Data Collection on Metal-Organic Framework Microcrystals Using the XtaLAB Synergy-S

An all-in-one software package for single crystal X-ray diffraction

Application of the Crystalline Sponge Method for Structure Determination of Persistent Organic Pollutants of Agrochemical Degradation Products

Calibrating the XtaLAB Synergy-S for Pair Distribution (PDF) Analysis

Charge-Density Data Collection on XtaLab Synergy diffractometers

Charge-Density Data Collection on XtaLab Synergy-S with HyPix 6000

Comparison of Two XtaLAB Synergy Instruments

Determining structure of volatile compounds with the crystalline sponge method

Examining a five-dimensional incommensurate composite crystal structure by X-ray diffraction

Identification of a fungicide degradant using the XtaLAB Synergy-ED

Micro Powder Diffraction on XtaLAB Synergy Single Crystal Diffractometers

Stereochemistry of sucrose and a phenidate derivative using copper source of the XtaLAB Synergy-i

Stress Evaluation of MLCC Using the XtaLAB Synergy-S

Structures in Seconds with ‘What Is This?’

Superior data quality achieved with the XtaLAB Synergy-i, microfocus Mo source

The "Molecular Grabber" Method: Another Crystalline Sponge Using Protein

The Absolute Structure of Light Atom-Containing Molecules

The HyPix-6000HE detector and its ability to resolve reflections at close crystal-to-detector distances

Twin and multi-crystal experiments

XtaLAB Synergy-ED: A True Electron Diffractometer

Small Molecule

Absolute structure determination of hydrocarbons

Built-in functions for high-pressure experiments

Capturing the structure of mixed valence states

Determining chirality of a carbohydrate with Mo radiation

Elemental analysis attachment for single crystals: Element Analyzer

Fast, complete structure

From the automated structure determination plugin AutoChem

High Pressure Measurement of Piezochromic Luminescent Crystal

Structure analysis of odor compounds by the crystalline sponge method

Structure determination of extremely small crystals

The structure determination of a giant supramolecular host-guest complex

Three-dimensional preferred orientation in uniaxially oriented polymer films

Unconventional fast data collection in shutterless mode

Validation of solid state CD spectroscopy

Protein, Single crystal

ClpS SAD phasing

Rigaku recommends the following systems:

$Benchtop single crystal X-ray diffractometer$

XtaLAB mini II

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

$Powerful single crystal X-ray diffractometer$

XtaLAB Synergy-S

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

$High-flux single crystal X-ray diffractometer$

XtaLAB Synergy-R

An extremely high-flux rotating anode X-ray diffractometer specifically configured for measuring difficult samples.

$Versatile single crystal X-ray diffractometer$

XtaLAB Synergy-DW VHF

A dual-wavelength, extremely high-flux, rotating anode X-ray diffractometer specifically configured for measuring difficult samples as well as providing versatility through multiple wavelengths.

$Economical single crystal X-ray diffractometer$

XtaLAB Synergy-i

A modern single crystal X-ray diffractometer for structural analysis of small molecule samples configured with microfocus sealed tube technology and a direct X-ray detection detector.

$Customizable single crystal X-ray diffractometer$

XtaLAB Synergy Custom

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

$Software for single crystal X-ray diffraction$

CrysAlis Pro

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

HyPix-Arc 150°

A unique curved single crystal X-ray diffraction detector based on direct X-ray detection technology with the highest 2θ range at a single position available for the home lab.

HyPix-Arc 150°

A unique curved single crystal X-ray diffraction detector based on direct X-ray detection technology with the highest 2θ range at a single position available for the home lab.