title: Rationalizing the structural properties of bupivacaine base--a local anesthetic--directly from powder X-ray diffraction data.
abstract: Bupivacaine belongs to a family of 1-alkyl-2',6'-pipecoloxylidides, which has shown promise as reversible action potential blockers that can introduce prolonged local anesthetic effects. The crystal structure of the free-base form of bupivacaine has been determined directly from powder X-ray diffraction data using the Genetic Algorithm technique for structure solution, followed by Rietveld refinement. This work further emphasizes the scope and utility of ab initio structure solution directly from powder X-ray diffraction data for tackling structural problems within the biomedical field, leading to opportunities for the investigation of structure-property relationships.
authors.affiliation: School of Chemical Sciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK.
authors.forename: Eugene Y
authors.initials: EY
authors.lastname: Cheung
authors.forename: Kenneth D M
authors.initials: KD
authors.lastname: Harris
authors.forename: Roy L
authors.initials: RL
authors.lastname: Johnston
authors.forename: Simon J
authors.initials: SJ
authors.lastname: Kitchin
authors.forename: Kelly L
authors.initials: KL
authors.lastname: Hadden
authors.forename: Marek
authors.initials: M
authors.lastname: Zakrzewski
mesh_terms: D000779:Anesthetics, Local / Q000032:analysis / Q000737:chemistry*; D002045:Bupivacaine / Q000032:analysis / Q000737:chemistry*; D018360:Crystallography, X-Ray / Q000379:methods; D015394:Molecular Structure; D011208:Powders
chemical_list: D000779:Anesthetics, Local; D011208:Powders; D002045:Bupivacaine