Structure Determination of Monohydrated Trifolin (Kaempferol 3-O-β-D-Galactopyranoside) from Laboratory Powder Diffraction Data

• Published in: Journal of pharmaceutical sciences Vol. 100; no. 4; pp. 1588 - 1593
• Main Authors: da Silva, Iván, Díaz, Jesús G., González-platas, Javier
• Format: Journal Article
• Language: English
• Published: Hoboken Elsevier Inc 01.04.2011; Wiley Subscription Services, Inc., A Wiley Company; Wiley; American Pharmaceutical Association; Elsevier Limited
• Subjects: ab initio calculations; Algorithms; Biological and medical sciences; crystal structure; crystallography; Diffraction; Drugs, Chinese Herbal - chemistry; Galactosides - chemistry; General pharmacology; Kaempferols - chemistry; Medical sciences; Models, Molecular; Monte Carlo; Monte Carlo Method; Pharmaceutical technology. Pharmaceutical industry; Pharmacology. Drug treatments; Powder Diffraction; Ranunculaceae - chemistry; X-Ray Diffraction; X-ray powder diffractometry; crystal structure; X-ray powder diffractometry; crystallography; ab initio calculations; Monte Carlo; Monte Carlo method; Pharmaceutical technology; Kaempferol; Laboratory; Flavonoid; Powder; Polyphenol; Phenols; X ray diffractometry; Quantitative analysis; Crystalline structure
• ISSN: 0022-3549; 1520-6017; 1520-6017
• DOI: 10.1002/jps.22379

The crystal structure of monohydrated trifolin (kaempferol 3-O-β-D-galactopyranoside) (an important biologically active compound, which was isolated from the aerial part of Consolida oliveriana) has been determined from conventional laboratory X-ray powder diffraction data. Variable counting time technique was used during measurement and crystal structure was solved by means of Monte Carlo algorithm. The final structure was achieved by Rietveld refinement using both constraints and restraints on interatomic bond lengths and angles.