title: Tyrammonium 4-nitrophthalate dihydrate: structural and spectroscopic elucidation.
abstract: Tyrammonium 4-nitrophthalate has been synthesized and its structural and spectroscopic properties elucidated by single-crystal X-ray diffraction, solid-state polarized IR-spectroscopy of oriented colloids in a nematic host, HPLC with tandem mass spectrometry (HPLC ESI-MSMS), and TGV and DSC methods. The compound crystallizes in the monoclinic P2(1)/c space group and its structure consists of a 3D network of molecules joined by intermolecular interactions with the participation of cations, anions and two solvent molecules. The tyrammonium cation adopts a T trans configuration with corresponding angles of phi (1) = 76.0(4) degrees, phi (2 )= 54.8(1) degrees and phi (3) = 63.4(1) degrees, respectively. In the 4-nitrophthalate anion, the COO(-) and COOH groups are turned off the plane of the benzene ring at angles of tau (1) = 88.1(5) degrees and tau (2)= 22.1(7) degrees, respectively.
authors.affiliation: Institut für Umweltforschung, Universität Dortmund, Otto-Hahn-Strasse 6, 44221, Dortmund, Germany.
authors.forename: Tsonko
authors.initials: T
authors.lastname: Kolev
authors.forename: Bojidarka B
authors.initials: BB
authors.lastname: Koleva
authors.forename: Rüdiger W
authors.initials: RW
authors.lastname: Seidel
authors.forename: Heike
authors.initials: H
authors.lastname: Mayer-Figge
authors.forename: Michael
authors.initials: M
authors.lastname: Spiteller
authors.forename: William S
authors.initials: WS
authors.lastname: Sheldrick
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D010795:Phthalic Acids / Q000737:chemistry*; D000644:Quaternary Ammonium Compounds / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D014443:Tyrosine / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: D010795:Phthalic Acids; D000644:Quaternary Ammonium Compounds; C535207:tyrammonium 4-nitrophthalate dihydrate; D014443:Tyrosine