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PANalytical

X-ray crystallography and crystal structure determination

A crystal structure can be determined from a powder diffraction pattern, but in most cases identifying the lattice type and dimensions of the unit cell is sufficient. Once all the peaks in the diffraction pattern generated by a pure active ingredient have been indexed, a drug can be uniquely characterized (fingerprint). XRPD can be used for crystallographic structure refinement and determining crystallographic parameters such as:

• Lattice constants
• Displacement parameters
• Coordinates of atoms
• Site occupation factors
• Preferred orientation

The characteristics of the unit cell, together with its chemical composition, can also be used to predict a drug's morphology and physical properties. Such knowledge is invaluable for the predicting bioavailability and uptake kinetics. Furthermore, structural analysis using XRPD is particularly valuable for characterizing alternative forms of registered drugs, when patents are about to expire.

XRPD solutions

High resolution X-ray powder diffraction systems are essential tools for the challenging task to create highly accurate and reproducible diffraction patterns to allow unambiguous crystallographic indexing and structure refinement. The Empyrean XRD platform offers the most flexibility for required geometries, supported by optimized optical components and high sensitivity, fast detectors. The HighScore Plus software suite provides all crystallography programs required to comply with the international demands for structure analysis.

Empyrean
Typical uses include:
Computed tomography (CT) morphological and microstructural investigations
• Comprehensive XRPD crystallography
• Crystal structure refinement
Slurry (real-time) cell crystallization
Non-ambient crystallization studies
• Nano-materials with ScatterX78
• Automated well plate with the High Throughput stage

X’Pert³ Powder
Typical uses include:
• Comprehensive XRPD crystallography
• Crystal structure refinement
• Slurry (real-time) cell crystallization
• Non-ambient crystallization studies
• Nano-materials with ScatterX78
• Automated well plate with the High Throughput stage

CubiX³ Pharma
Typical uses include:
• XRPD crystallogaphy
• Crystal structure refinement

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