Structural characterization via single crystal X-ray diffraction data



Structural characterization via single crystal X-ray diffraction data


A. Altomare
C. Cuocci
A. Moliterni
R. Rizzi
B. Aresta (technician)
G. Chita (technician)
R. Lassandro (technician)


Structural characterization, single crystal, X-ray diffraction

University of Bari, Italy, Dipartimento Farmaco-Chimico


The team involved in the research activity has a great experience in the crystallographic methodologies field and in the use of crystallographic software for solving crystal structures by single crystal data. In addition, it has a consolidated experimental experience, thanks to the availability of a KappaCCD Bruker-Nonius single crystal diffractometer (Mo anode, 3 kW X-ray generator) equipped with an area detector and a low-temperature device (Oxford cryosystem). The area detector allows data to be collected in a short time (e. g., in few hours). The Oxford cryosystem enables low temperature measurements (exploiting liquid N2), providing high quality diffraction data, overcoming problems arising when crystals diffract poorly (e.g., due to small size, in case of organic compounds) and/or are air-sensitive. The research activity is devoted to the study of new organic, inorganic, organometallic compounds and drugs by performing all the main steps of the ab-initio structure solution: a) data collection at room or low temperature; b) indexation; c) estimation of the integrated intensities; d) data reduction; e) space group determination; f) crystal structure solution and refinement by Sir2008, a package developed by the IC researchers (Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. Siliqi D. & Spagna, R. (2007). J. Appl. Cryst. 40, 609-613) and/or foreign software. A special interest is devoted to pharmaceutical compounds and to the study (performed in collaboration with the Dipartimento Farmaco-Chimico, Bari, Italy) of versatile building blocks in organic synthesis and medicinal chemistry, particularly useful in the preparation of more complex structures. In addition, the X-ray structural characterization facility can be used to investigate the stereochemistry of reactions and intermolecular interactions (e.g. hydrogen schemes) in solid materials, to determine the absolute configuration of chiral molecules and the crystal structure of reaction intermediates.


Structural characterization via single crystal X-ray diffraction data - IMG

The Bruker-Nonius KappaCCD diffractometer. On the Right Side : The asymmetric unit of C23H32N2O2 (Capriati, V., Degennaro, L., Florio, S., Luisi, R. & Cuocci, C. (2007). Tetrahedron Letters 48, 8655-8658).



Anna Moliterni
Email :
Tel : +39/080 592 9156

Corrado Cuocci
Email :
Tel : +39/080 592 9161


Last Updated (Tuesday, 21 December 2010 16:59)