X-ray Molecular Structure Elucidation Facility (MSEF)
Grant number: LE0775481
X-ray diffraction plays a key role in identification and molecular characterization. X-ray techniques are the single most widely used analytical resource in structure determination and provide invaluable information for scientists working in the fields of synthesis, nanotechnology, polymer chemistry, and protein chemistry amongst many others. The facility brings together a multidisciplinary team of scientists and provides state-of-the-art research and training facilities.
Related publications (64)
Investigation of benzoyloximes as benzoylating reagents: benzoyl-Oxyma as a selective benzoylating reagent
Satvika Burugupalli, Sayali Shah, Phillip L van der Peet, Seep Arora, Jonathan M White, Spencer J Williams
Hydroxybenzotriazole (HOBt) and HOBt-derived reagents have been classified as Class I explosives, with restrictions on their trans..
Medium-Ring Effects on the Endo/Exo Selectivity of the Organocatalytic Intramolecular Diels-Alder Reaction
Joel F Hooper, Natalie C James, Esra Bozkurt, Viktorya Aviyente, Jonathan M White, Mareike C Holland, Ryan Gilmour, Andrew B Holmes, KN Houk
The intramolecular Diels-Alder reaction has been used as a powerful method to access the tricyclic core of the eunicellin natural ..
Towards the Synthesis of Dihydrooxepino[4,3-b]pyrrole-Containing Natural Products via Cope Rearrangement of Vinyl Pyrrole Epoxides
Alex Cameron, Brendan Fisher, Nicholas Fisk, Jessica Hummel, Jonathan M White, Elizabeth H Krenske, Mark A Rizzacasa
An approach to the dihydrooxepino[4,3-b]pyrrole core of diketopiperazine natural products which utilizes a vinyl pyrrole epoxide C..
Intracellular Distribution of Fluorescent Copper and Zinc Bis(thiosemicarbazonato) Complexes Measured with Fluorescence Lifetime Spectroscopy
James L Hickey, Janine L James, Clare A Henderson, Katherine A Price, Alexandra I Mot, Gojko Buncic, Peter J Crouch, Jonathan M White, Anthony R White, Trevor A Smith, Paul S Donnelly
The intracellular distribution of fluorescently labeled copper and zinc bis(thiosemicarbazonato) complexes was investigated in M17..
Toward Hypoxia-Selective Rhenium and Technetium Tricarbonyl Complexes
Andrea J North, David J Hayne, Christine Schieber, Katherine Price, Anthony R White, Peter J Crouch, Angela Rigopoulos, Graeme J O'Keefe, Henri Tochon-Danguy, Andrew M Scott, Jonathan M White, Uwe Ackermann, Paul S Donnelly
With the aim of preparing hypoxia-selective imaging and therapeutic agents, technetium(I) and rhenium(I) tricarbonyl complexes wit..
Flurlite, Zn3Mn2 Fe3 (PO4)(3)(OH)(2)center dot 9H(2)O, a new mineral from the Hagendorf Sud pegmatite, Bavaria, with a schoonerite- related structure
IE Grey, E Keck, WG Mumme, A Pring, CM Macrae, RW Gable, JR Price
Flurlite, ideally Zn Mn Fe (PO ) (OH) ·9H O, is a new mineral from the Hagendorf-Süd pegmatite, Hagendorf, Oberpfalz, Bavaria, Ger..
Synthesis and Antiplasmodial Evaluation of Analogues Based on the Tricyclic Core of Thiaplakortones A-D
Brett D Schwartz, Mark J Coster, Tina S Skinner-Adams, Katherine T Andrews, Jonathan M White, Rohan A Davis
Six regioisomers associated with the tricyclic core of thiaplakortones A-D have been synthesized. Reaction of 1H-indole-4,7-dione ..
d(1) Oxosulfido-Mo(V) Compounds: First Isolation and Unambiguous Characterization of an Extended Series
Christian J Doonan, Craig Gourlay, David J Nielsen, Victor WL Ng, Paul D Smith, David J Evans, Graham N George, Jonathan M White, Charles G Young
Reaction of Tp(iPr)Mo(VI)OS(OAr) with cobaltocene in toluene results in the precipitation of brown, microcrystalline oxosulfido-Mo..
Regioselective synthesis of fullerene multiadducts via tether-directed 1,3-dipolar cycloaddition
Bolong Zhang, Jonathan M White, David J Jones, Wallace WH Wong
The regioselective synthesis of fullerene multiadducts was achieved from commercially available reagents in one pot over two steps..
Synthesis, characterization and metal ion complexation and extraction capabilities of calixarene Schiff base compounds
James P Ward, Jonathan M White, Charles G Young
The syntheses, characterization and metal ion complexation and extraction capabilities of six new calixarene Schiff base compou..
Structural Characterization and Unusual Reactivity of Oxosulfido-Mo(V) Compounds: Implications for the Structure and Electronic Description of the Very Rapid Form of Xanthine Oxidase
Victor WL Ng, Jonathan M White, Charles G Young
The first structural characterization of a mononuclear, EPR-active, oxosulfido-Mo(V) compound related to the very rapid form of xa..
Hyperconjugation Involving Strained Carbon-Carbon Bonds. Structural Analysis of Ester and Ether Derivatives and One-Bond C-13-C-13 Coupling Constants of alpha- and beta-Nopinol
Shinn Dee Yeoh, Cohn E Skene, Jonathan M White
σ(C-C)-σ*(C-O) interactions involving the strained carbon-carbon bonds of α- and β-nopinol, and their ester and ether derivatives ..
Preventing Protein Oxidation with Sugars: Scavenging of Hypohalous Acids by 5-Selenopyranose and 4-Selenofuranose Derivatives
Corin Storkey, David I Pattison, Jonathan M White, Carl H Schiesser, Michael J Davies
Heme peroxidases including myeloperoxidase (MPO) are released at sites of inflammation by activated leukocytes. MPO generates hypo..
Simple and Efficient One-Pot Synthesis, Spectroscopic Characterization and Crystal Structure of Methyl 5-(4-Chlorobenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
Imtiaz Khan, Jonathan M White
A facile one-pot synthesis of methyl 5-(4-chlorobenzoyloxy)-1-phenyl-1Hpyrazole- 3-carboxylate (4) is described. The title compoun..
Diastereoselective synthesis of highly functionalized beta(2,2,3)-substituted amino acids from 4-substituted-1,3-oxazinan-6-ones
Nghi H Nguyen, Brad E Sleebs, Jonathan M White, Andrew B Hughes
1,3-Oxazinan-6-ones were used to generate substituted β -substituted amino acid derivatives. The enolates of 1,3-oxazinan-6-ones ..
Oxidative Damage of Pyrimidine Nucleosides by the Environmental Free Radical Oxidant NO3 center dot in the Absence and Presence of NO2 center dot and Other Radical and Non-Radical Oxidants
Catrin Goeschen, Jonathan M White, Robert W Gable, Uta Wille
Analysis of the products formed in the reaction of the environmental free radical oxidant NO with permethylated uridine 1 and th..
Structure Correlation Study of the Beckmann Rearrangement: X-ray Structural Analysis and C-13-C-13 1-Bond Coupling Constant Study of a Range of Cyclohexanone Oxime Derivatives
Shin Dee Yeoh, Benjamin L Harris, Tristan J Simons, Jonathan M White
The X-ray structures of a range of oxime derivatives (1 and 4), of cyclohexanone and 4-tert-butylcyclohexanone, where the electron..
Solution and Gas-Phase Investigations of Trimethylsilylpropyl-Substituted Pyridinium Ions. Manifestation of the Silicon delta Effect
Asimo Karnezis, Richard AJ O'Hair, Jonathan M White
Computational studies on the N-methyl-2-trimethyl- M-propylpyridinium ions 15a (M = Si), 15b (M = Ge), 15c (M = Sn), and 15d (M = ..
Structural Systematics of the Anhydrous 1:1 Proton-Transfer Compounds of 3,5-Dinitrosalicylic Acid with Aniline and Monosubstituted Anilines
Graham Smith, Urs D Wermuth, Peter C Healy, Jonathan M White
The crystal structures of the proton-transfer compounds of 3,5-dinitrosalicylic acid (DNSA) with a series of aniline-type Lewis ba..
2-Picolinic acid and benzoic acid from di-2-pyridyl ketone and acetophenone: A case of two copper catalysed Baeyer-Villiger rearrangements?
Katherine B Szpakolski, Kay Latham, Colin J Rix, Jonathan M White
The synthesis and crystal structure elucidation of two novel polymeric copper(II) complexes has led us to propose a mechanism for ..
Gallium-68 Complex of a Macrobicyclic Cage Amine Chelator Tethered to Two Integrin-Targeting Peptides for Diagnostic Tumor Imaging
Michelle T Ma, Oliver C Neels, Delphine Denoyer, Peter Roselt, John A Karas, Denis B Scanlon, Jonathan M White, Rodney J Hicks, Paul S Donnelly
Tumor-targeting peptides radiolabeled with positron-emitting (68)Ga are promising candidates as new noninvasive diagnostic agents ..
Macrobicyclic Cage Amine Ligands for Copper Radiopharmaceuticals: A Single Bivalent Cage Amine Containing Two Lys(3)-bombesin Targeting Peptides
Michelle T Ma, Margaret S Cooper, Rowena L Paul, Karen P Shaw, John A Karas, Denis Scanlon, Jonathan M White, Philip J Blower, Paul S Donnelly
The synthesis of new cage amine macrobicyclic ligands with pendent carboxylate functional groups designed for application in coppe..
Formal total synthesis of the myxobacteria metabolite apicularen A via a transannular oxy-Michael addition
Ferdows Hilli, Jonathan M White, Mark A Rizzacasa
The formal total synthesis of the myxobacteria metabolite (-)-apicularen A (1) is described. The key step utilized to construct th..
A New Process for Synthesis of Apricitabine, 2-(R)-Hydroxymethyl-4-(R)-(cytosin-1 '-yl)-1,3-oxathiolane, an Anti-HIV NRTI
Sebastian M Marcuccio, Ruwan Epa, Jonathan M White, John J Deadman
Apricitabine is a novel inhibitor of the HIV virus reverse transcriptase polymerase which is currently in clinical development for..
Paramagnetic Oxotungsten(V) Complexes Containing the Hydrotris(3,5-dimethylpyrazol-1-yl)borate Ligand
Stephen Sproules, Aston A Eagle, Michelle K Taylor, Robert W Gable, Jonathan M White, Charles G Young
Sky-blue Tp*WOCl(2) has been synthesized from the high-yielding reaction of Tp*WO(2)Cl with boron trichloride in refluxing toluene..
Synthesis and Fluorescence Characterization of MEHPPV Oligomers
Andrew J Tilley, Stephen M Danczak, Christine Browne, Timothy Young, Tina Tan, Kenneth P Ghiggino, Trevor A Smith, Jonathan White
Trimer, tetramer, and pentamer oligomers based on the polymer backbone structure of poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenyl..
Orbital Interactions in Selenomethyl-Substituted Pyridinium Ions and Carbenium Ions with Higher Electron Demand
S Fern Lim, Benjamin L Harris, Paul Blanc, Jonathan M White
Computational, solution phase, and crystal structure analysis of 2- and 4-organoselenylmethyl-substituted pyridinium ions (10a-c a..
Cellular Up-regulation of Nedd4 Family Interacting Protein 1 (Ndfip1) using Low Levels of Bioactive Cobalt Complexes
Christine Schieber, Jason Howitt, Ulrich Putz, Jonathan M White, Clare L Parish, Paul S Donnelly, Seong-Seng Tan
The delivery of metal ions using cell membrane-permeable metal complexes represents a method for activating cellular pathways. Her..
Interactions of guanidinium with benzene-sulphonic, -phosphonic and -arsonic acids and several of their nitro-derivatives
Kay Latham, James E Downs, Colin J Rix, Jonathan M White
The supramolecular interactions of the planar guanidinium cation (C(NH2)3+) with benzenesulphonate (1), -phosphonate (2) and -arso..
The structures of four new himbacine-like Galbulimima alkaloids
Tanya A Bradford, Anthony C Willis, Jonathan M White, Anthony J Herlt, Walter C Taylor, Lewis N Mander
The structures of four new alkaloids isolated from the bark of the rain forest trees Galbulimima belgraveana and Galbulimima bacca..
Copper(II) complexes of hybrid hydroxyquinoline-thiosemicarbazone ligands: GSK3 beta inhibition due to intracellular delivery of copper
James L Hickey, Peter J Crouch, Sithorn Mey, Aphrodite Caragounis, Jonathan M White, Anthony R White, Paul S Donnelly
Cognitive decline associated with Alzheimer's disease appears to be related to the hyper-phosphorylation of the protein tau as a c..
Damage of aromatic amino acids by the atmospheric free radical oxidant NO3 center dot in the presence of NO2 center dot, N2O4, O-3 and O-2
Catrin Goeschen, Natalia Wibowo, Jonathan M White, Uta Wille
Analysis of the products formed in the reaction of NO(3)˙ with the N- and C-protected aromatic amino acids 1-5, which was performe..
Quaternary Ammonium Spiroborate Esters and Mixed Anhydrides Derived from Aliphatic alpha-Hydroxy Acids and Diacids and their Wood Protection Properties
Jenny M Carr, Peter J Duggan, David G Humphrey, Edward M Tyndall, Jonathan M White
The preparation of tetra-n-butylammonium spiroborates derived from the aliphatic-hydroxy acids glycolic and (S)-(+)-mandelic acid,..
Stereoselective Total Synthesis of (-)-Spirofungin A by Utilising Hydrogen-Bond Controlled Spiroketalisation
John E Lynch, Shannon D Zanatta, Jonathan M White, Mark A Rizzacasa
The stereoselective total synthesis of the spiroketal containing Streptomyces metabolite (-)-spirofungin A (1) is described. A key..
Structure and unimolecular chemistry of protonated sulfur betaines, (CH3)(2)S (CH2)(n)CO2H (n=1 and 2)
Ellie Jung-Hwa Yoo, Linda Feketeova, George N Khairallah, Jonathan M White, Richard AJ O'Hair
The fixed charge zwitterionic sulfur betaines dimethylsulfonioacetate (DMSA) (CH(3))(2)S(+)CH(2)CO(2)(-) and dimethylsulfoniopropi..
Synthesis of 1,2,3-triazole linked galactopyranosides and evaluation of cholera toxin inhibition
David J Leaver, Raymond M Dawson, Jonathan M White, Anastasios Polyzos, Andrew B Hughes
We report the synthesis of a series of bivalent 1,2,3-triazole linked galactopyranosides as potential inhibitors of cholera toxin ..
Water-soluble Bis(thiosemicarbazonato)copper(II) Complexes
Gojko Buncic, James L Hickey, Christine Schieber, Jonathan M White, Peter J Crouch, Anthony R White, Zhiguang Xiao, Anthony G Wedd, Paul S Donnelly
The synthesis of four new water-soluble bis(thiosemicarbazone) ligands and their copper(ii) complexes is presented and their poten..
Di(2-pyridyl) Ketone Complexes of Cu-I- and Cu-II-Containing Iodide and Thiocyanate Ligands: An Unusual Case of a Mixed-Aldol Condensation
Katherine B Szpakolski, Kay Latham, Colin J Rix, Jonathan M White
Complexes containing di(2-pyridyl) ketone (dpk) as a bi- (N,N) and tridentate (N,N,O) ligand have been synthesised1,2 and characte..
A Reductive-Coupling plus Nazarov Cyclization Sequence in the Asymmetric Synthesis of Five-Membered Carbocycles
Daniel J Kerr, Jonathan M White, Bernard L Flynn
Palladium-mediated hydrostannylation of alkynoyl compounds is combined with Stille-Scott cross-coupling (reductive-coupling) to gi..
cis-Dioxo- and cis-(Hydroxo)oxo-Mo(V) Complexes Stabilized by Intramolecular Hydrogen-Bonding
Victor WL Ng, Michelle K Taylor, Jonathan M White, Charles G Young
The reactions of Tp(iPr)Mo(VI)O(2)Cl with salicylanilides and NEt(3) produce cis-Tp(iPr)Mo(VI)O(2)(2-OC(6)H(4)CONHR) (Tp(iPr) = hy..
Effects of Conformational Restriction of 2-Amino-3-benzoylthiophenes on A(1) Adenosine Receptor Modulation
Luigi Aurelio, Celine Valant, Bernard L Flynn, Patrick M Sexton, Jonathan M White, Arthur Christopoulos, Peter J Scammells
2-Amino-3-benzoylthiophenes (2A3BTs) have been widely reported to act as allosteric enhancers (AEs) at the A(1) adenosine receptor..
Novel O,O '-Donor Oxo-Mo-IV Hydrotris(3-isopropylpyrazolyl)borate Complexes Formed by Chelation of Potentially Hydrogen-Bonding Phenolate Ligands on Reduction of Dioxo-Mo-VI Complexes
Victor WL Ng, Michelle K Taylor, Lyndal MR Hill, Jonathan M White, Charles G Young
The oxo-MoIV complexes formed in the reactions of cisTp iPrMoVIO2 (OAr-R) [TpiPr = hydrotris(3-isopropyipyrazol-1yl)borate, -OAr-R..
A Water-Soluble Bis(thiosemicarbazone) Ligand. A Sensitive Probe and Metal Buffer for Zinc
Gojko Buncic, Paul S Donnelly, Brett M Paterson, Jonathan M White, Matthias Zimmermann, Zhiguang Xiao, Anthony G Wedd
The first member of a water-soluble family of bis(thiosemicarbazone) ligands is reported. It forms a 1:1 complex with Zn(II) that ..
Tricyclic-isoxazolidine analogues via intramolecular 1,3-dipolar cycloaddition reactions of nitrones
Simon Saubern, James M Macdonald, John H Ryan, Ruth CJ Woodgate, Theola S Louie, Matthew J Fuchter, Jonathan M White, Andrew B Holmes
The tricyclic-isoxazolidine analogues tetrahydrothiochromenoisoxazoles, hexahydroisoxazolequinolines and tetrahydroisoxazolepyrano..
Spectroscopic characterisation of n-octanohydroxamic acid and potassium hydrogen n-octanohydroxamate
Gregory A Hope, Ronald Woods, Alan N Buckley, Jonathan M White, John McLean
The crystal structure and spectroscopic characteristics of n-octanohydroxamic acid and the potassium compound of that acid have be..
Versatile New Bis(thiosemicarbazone) Bifunctional Chelators: Synthesis, Conjugation to Bombesin(7-14)-NH2, and Copper-64 Radiolabeling
Brett M Paterson, John A Karas, Denis B Scanlon, Jonathan M White, Paul S Donnelly
New bifunctional derivatives of diacetyl-bis(4-methylthiosemicarbazone) (H(2)atsm) have been prepared by a selective transaminatio..
Asymmetric Synthesis of a Hydroxylated Nine-membered Lactone from Tartaric Acid using the Claisen Rearrangement
Leon S-M Wong, Kathleen A Turner, Jonathan M White, Andrew B Holmes, John H Ryan
The synthesis of a hydroxylated vinyl-appended lactone, in five synthetic steps from tartaric acid, is reported. The C2-symmetrica..
Neighboring Group Participation in Glycosylation Reactions by 2,6-Disubstituted 2-O-Benzoyl groups: A Mechanistic Investigation
Rohan J Williams, Nathan W McGill, Jonathan M White, Spencer J Williams
Variable yields and glycosylation stereoselectivity were obtained for NIS/TfOH-medi- ated reaction of 4-methoxyphenyl 2,4,6-tetra-..
Synthesis of the Leu-Trp Component of the Celogentin Family of Cyclic Peptides Through a C-H Activation-Cross-Coupling Strategy
Barbara TY Li, Jonathan M White, Craig A Hutton
A bioinspired approach to the central leucine(C3)-tryptophan(C6) cross-linked moiety present in the celogentin family of cyclic pe..
Carbon-Germanium Hyperconjugation: Solid-State and Gas-Phase Investigations of (Trialkylgermyl)methyl-Substituted Pyridinium Ions
Asimo Karnezis, Richard AJ O'Hair, Jonathan M White
A crystallographic and computational study on 2- and 4-((trialkylgermyl) methyl)pyridinium ions 7a-c and 8a-c provides evidence fo..