title: Invariom modeling of ceftazidime pentahydrate: molecular properties from a 200 second synchrotron microcrystal experiment.
abstract: The structure of ceftazidime pentahydrate, a third generation cephalosporin antibiotic, is reported. Data collection was carried out in a remarkably short time with synchrotron radiation and the latest detector technology, illustrating that single-crystal X-ray diffraction can be used as a technique for screening hundreds of compounds in a short amount of time. Structure refinement made use of invarioms, namely non-spherical scattering factors, which allow more information to be derived from a diffraction experiment. Properties that can be screened are bond-topological parameters, empirical hydrogen-bond energies, molecular dipole moments and electrostatic potentials.
authors.affiliation: Institut für Anorganische Chemie der Universität Göttingen, Göttingen, Germany.
authors.forename: C J
authors.initials: CJ
authors.lastname: Schürmann
authors.forename: K
authors.initials: K
authors.lastname: Pröpper
authors.forename: T
authors.initials: T
authors.lastname: Wagner
authors.forename: B
authors.initials: B
authors.lastname: Dittrich
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry*; D002442:Ceftazidime / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D017356:Synchrotrons
chemical_list: D000900:Anti-Bacterial Agents; D002442:Ceftazidime