The principles underlying the use of powder diffraction data in solving pharmaceutical crystal structures.
Kenneth Shankland1, Mark J Spillman, Elena A Kabova
1School of Pharmacy, Univerity of Reading, Whiteknights Campus, Reading, Berkshire RG6 6AD, England.
Acta Crystallographica. Section C, Crystal Structure Communications
|November 7, 2013
Summary
This study reviews methods for determining pharmaceutical crystal structures using powder diffraction data. It highlights successful solutions for various complex structures, including polymorphs and cocrystals.
Area of Science:
- Crystallography
- Materials Science
- Pharmaceutical Sciences
Background:
- Powder diffraction is a key technique for analyzing crystalline materials.
- Determining pharmaceutical crystal structures is crucial for drug development and intellectual property.
- Understanding crystal forms (polymorphs, solvates, salts, cocrystals) impacts drug properties.
Purpose of the Study:
- To provide a comprehensive overview of methodologies for solving pharmaceutical crystal structures from powder diffraction data.
- To discuss the complexity of structures that can be determined.
- To illustrate the application of these methods with diverse examples.
Main Methods:
- Summary of principles underlying powder diffraction data analysis.
- Application of structure solution methodologies to pharmaceutical compounds.
- Case studies of polymorph, solvate, salt, and cocrystal structure determination.
Main Results:
- Demonstration of successful crystal structure solutions for various pharmaceutical forms.
- Examples of challenging structure determinations are presented.
- Methodologies are shown to be applicable to complex systems.
Conclusions:
- Powder diffraction is a powerful tool for pharmaceutical crystal structure determination.
- A range of complex pharmaceutical structures can be solved using established and advanced methodologies.
- This review provides valuable insights for researchers in the field.
Related Concept Videos
01:29Determination of Crystal Structures
139
In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
139
01:10X-ray Diffraction of Biological Samples
3.9K
X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
3.9K
02:18X-ray Crystallography
21.6K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
21.6K