title: Functionalized 4-hydroxy coumarins: novel synthesis, crystal structure and DFT calculations.
abstract: A novel short-step methodology for the synthesis in good yields of functionalized coumarins has been developed starting from an activated precursor, the N-hydroxysuccinimide ester of O-acetylsalicylic acid. The procedure is based on a tandem C-acylation-cyclization process under mild reaction conditions. The structure of 3-methoxycarbonyl-4-hydroxy coumarin has been established by X-ray diffraction analysis and its geometry was compared with optimized parameters by means of DFT calculations.
authors.affiliation: Laboratory of Inorganic Chemistry, Department of Chemistry, University of Athens, Panepistimiopolis, Athens 15771, Greece. stef-valentin@windowslive.com
authors.forename: Valentina
authors.initials: V
authors.lastname: Stefanou
authors.forename: Dimitris
authors.initials: D
authors.lastname: Matiadis
authors.forename: Georgia
authors.initials: G
authors.lastname: Melagraki
authors.forename: Antreas
authors.initials: A
authors.lastname: Afantitis
authors.forename: Giorgos
authors.initials: G
authors.lastname: Athanasellis
authors.forename: Olga
authors.initials: O
authors.lastname: Igglessi-Markopoulou
authors.forename: Vickie
authors.initials: V
authors.lastname: McKee
authors.forename: John
authors.initials: J
authors.lastname: Markopoulos
mesh_terms: D003374:Coumarins / Q000138:chemical synthesis* / Q000737:chemistry*; D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory
chemical_list: D003374:Coumarins