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Full-Text Articles in Physical Sciences and Mathematics
Crystal Structure Of (E)-13-(Pyrimidin-5-Yl)Parthenolide, Shobanbabu Bommagani, Narsimha Reddy Penthala, Sean Parkin, Peter A. Crooks
Crystal Structure Of (E)-13-(Pyrimidin-5-Yl)Parthenolide, Shobanbabu Bommagani, Narsimha Reddy Penthala, Sean Parkin, Peter A. Crooks
Chemistry Faculty Publications
The title compound, C19H22N2O3, {systematic name (1aR,4E,7aS,8E,10aS,10bR)-1a,5-dimethyl-8-[(pyrimidin-5-yl)methylidene]-2,3,6,7,7a,8,10a,10b-octahydrooxireno[2′,3′:9,10]cyclodeca[1,2-b]furan-9(1aH)-one} was obtained from the reaction of parthenolide [systematic name (1aR,7aS,10aS,10bR,E)-1a,5-dimethyl-8-methylene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[2′,3′:9,10]cyclodeca[1,2-b]furan-9(1aH)-one] with 5-bromopyrimidine under Heck reaction conditions, and was identified as an E isomer. The molecule possesses ten-, five- (lactone) and three-membered (epoxide) rings with a pyrimidine group as a substituent. The ten-membered ring displays an approximate chair–chair conformation, while the lactone ring shows a flattened …
Comparison Of The Crystal Structures Of 4,4′-Bis[3-(4-MethylPiperidin-1-Yl)Prop-1-Yn-1-Yl]-1,1′-BiPhenyl And 4,4′-Bis[3-(2,2,6,6-TetraMethylPiperidin-1-Yl)Prop-1-Yn-1-Yl]-1,1′-BiphenYl, Anqi Wan, Narsimha Reddy Penthala, E. Kim Fifer, Sean Parkin, Peter A. Crooks
Comparison Of The Crystal Structures Of 4,4′-Bis[3-(4-MethylPiperidin-1-Yl)Prop-1-Yn-1-Yl]-1,1′-BiPhenyl And 4,4′-Bis[3-(2,2,6,6-TetraMethylPiperidin-1-Yl)Prop-1-Yn-1-Yl]-1,1′-BiphenYl, Anqi Wan, Narsimha Reddy Penthala, E. Kim Fifer, Sean Parkin, Peter A. Crooks
Chemistry Faculty Publications
As part of a comprehensive program to discover α9α10 nicotinic acetylcholine receptor antagonists, the title compounds C30H36N2, (I), and C36H48N2, (II), were synthesized by coupling 4,4′-bis(3-bromoprop-1-yn-1-yl)-1,1′-biphenyl with 4-methylpiperidine and 2,2,6,6-tetramethylpiperidine, respectively, in acetonitrile at room temperature. In compound (I), the biphenyl system has a twisted conformation with a dihedral angle of 26.57 (6)° between the two phenyl rings of the biphenyl moiety, while in compound (II), the biphenyl moiety sits on a crystallographic inversion centre so the two phenyl rings are exactly coplanar. The terminal piperidine rings in …
Comparison Crystal Structure Conformations Of Two Structurally Related Biphenyl Analogues: 4,4'-Bis[3-(Pyrrolidin-1-Yl)Prop-1-Yn-1-Yl]-1,1'-Biphenyl And 4,4'-Bis{3-[(S)-2-Methylpyrrolidin-1-Yl]Prop-1-Yn-1-Yl}-1,1'-Biphenyl, Anqi Wan, Narsimha Reddy Penthala, E. Kim Fifer, Sean Parkin, Peter A. Crooks
Comparison Crystal Structure Conformations Of Two Structurally Related Biphenyl Analogues: 4,4'-Bis[3-(Pyrrolidin-1-Yl)Prop-1-Yn-1-Yl]-1,1'-Biphenyl And 4,4'-Bis{3-[(S)-2-Methylpyrrolidin-1-Yl]Prop-1-Yn-1-Yl}-1,1'-Biphenyl, Anqi Wan, Narsimha Reddy Penthala, E. Kim Fifer, Sean Parkin, Peter A. Crooks
Chemistry Faculty Publications
The title compounds, C26H28N2, (I), and C28H32N2, (II), were designed based on the structure of the potent 910 nicotinic acetylcholine receptor antagonist ZZ161C {1,1'-[[1,1'-biphenyl]-4,4'-diylbis(prop-2-yne-3,1-diyl)]bis(3,4-dimethylpyridin-1-ium) bromide}. In order to improve the druglikeness properties of ZZ161C for potential oral administration, the title compounds (I) and (II) were prepared by coupling 4,4'-bis(3-bromoprop-1-yn-1-yl)-1,1'-biphenyl with pyrrolidine, (I), and (S)-2-methylpyrrolidine, (II), respectively, in acetonitrile at room temperature. The asymmetric unit of (I) contains two half molecules that each sit on sites of crystallographic inversion. As a result, the biphenyl ring systems in …
Synthesis, Crystal Structures, And Dft Calculations Of Three New Cyano(Phenylsulfonyl)Indoles And A Key Synthetic Precursor Compound, William Montgomery, Justin Lopchuk, Gordon Gribble, Jerry Jasinski
Synthesis, Crystal Structures, And Dft Calculations Of Three New Cyano(Phenylsulfonyl)Indoles And A Key Synthetic Precursor Compound, William Montgomery, Justin Lopchuk, Gordon Gribble, Jerry Jasinski
Dartmouth Scholarship
Three cyano-1-(phenylsulfonyl)indole derivatives, 3-cyano-1-(phenylsulfonyl) indole, (I), 2-cyano-1-(phenylsulfonyl)indole, (II), and 2,3-dicyano-1-(phenylsulfonyl) indole, (III), and a key synthetic precursor 1-(phenylsulfonyl)-1-(1,1-dimethylethyl) indole-3-carboxamide, (IV), have been synthesized and their structures determined by single crystal X-ray crystallography. (I), C15H10N2O2S, is orthorhombic with space group P 212121 and cell constants: a = 4.9459(3) Å, b = 10.5401(7) Å, c = 25.0813(14) Å, V = 1307.50(14) Å3 and Z = 4. (II), C15H10N2O2S, …
Crystal Structure Of Orthorhombic {Bis-[(Pyridin-2-Yl)Methyl](3,5,5,5-Tetrachloropentyl)Amine-Κ3N,N',N''}Chloridocopper(Ii) Perchlorate, Katherine A. Bussey, Annie R. Cavalier, Jennifer R. Connell, Margaret E. Mraz, Kayode D. Oshin, Tomislav Pintauer, Danielle L. Gray, Sean Parkin
Crystal Structure Of Orthorhombic {Bis-[(Pyridin-2-Yl)Methyl](3,5,5,5-Tetrachloropentyl)Amine-Κ3N,N',N''}Chloridocopper(Ii) Perchlorate, Katherine A. Bussey, Annie R. Cavalier, Jennifer R. Connell, Margaret E. Mraz, Kayode D. Oshin, Tomislav Pintauer, Danielle L. Gray, Sean Parkin
Chemistry Faculty Publications
In the title compound, [CuCl(C17H19Cl4N3)]ClO4, the CuII ion adopts a distorted square-planar geometry defined by one chloride ligand and the three nitrogen atoms from the bis[(pyridin-2-yl)methyl](3,5,5,5-tetrachloropentyl)amine ligand. The perchlorate counter-ion is disordered over three sets of sites with refined occupancies 0.0634 (17), 0.221 (16) and 0.145 (7). In addition, the hetero-scorpionate arm of the bis[(pyridin-2-yl)methyl](3,5,5,5-tetrachloropentyl)amine ligand is disordered over two sets of sites with refined occupancies 0.839 (2) and 0.161 (2). In the crystal, weak Cu⋯Cl interactions between symmetry-related molecules create a dimerization with a chloride occupying the apical …
Crystal Structure Of Cis-2-(2-Carboxycyclopropyl)-Glycine (Ccg-Iii) Monohydrate, Sergey V. Lindeman, Nathaniel J. Wallock, William A. Donaldson
Crystal Structure Of Cis-2-(2-Carboxycyclopropyl)-Glycine (Ccg-Iii) Monohydrate, Sergey V. Lindeman, Nathaniel J. Wallock, William A. Donaldson
Chemistry Faculty Research and Publications
The title compound, C6H9NO4·H2O [systematic name: (αR,1R,2S)-rel-α-amino-2-carboxycyclopropaneacetic acid monohydrate], crystallizes with two organic molecules and two water molecules in the asymmetric unit. The space group is P21 and the organic molecules are enantiomers, thus this is an example of a `false conglomerate' with two molecules of opposite handedness in the asymmetric unit (r.m.s. overlay fit = 0.056 Å for one molecule and its inverted partner). Each molecule exists as a zwitterion, with proton transfer from the amino acid carboxylic acid group to …
Crystal Structure Of Catena-Poly[[Chlorido(4,4'-Dimethyl-2,2'-Bipyridine-Κ2n,N')Copper(Ii)]-Μ-Chlorido], Rafaela Nita, Jeffrey R. Deschamps, Scott A. Trammell, D. Andrew Knight
Crystal Structure Of Catena-Poly[[Chlorido(4,4'-Dimethyl-2,2'-Bipyridine-Κ2n,N')Copper(Ii)]-Μ-Chlorido], Rafaela Nita, Jeffrey R. Deschamps, Scott A. Trammell, D. Andrew Knight
Chemistry and Chemical Engineering Faculty Publications
The title compound, [CuCl2(C12H12N2)]n, was obtained via a DMSO-mediated dehydration of Cu(4,4'-dimethyl-2,2'-bipyridine)copper(II)·0.25H2O. The central CuII atom is coordinated in a distorted trigonal-bipyramidal geometry by two N atoms of a chelating 4,4'-dimethyl-2,2'-bipyridine ligand [average Cu-N = 2.03 (3) Å] and three Cl atoms, one terminal with a short Cu-Cl bond of 2.2506 (10) Å, and two symmetry-equivalent and bridging bonds. The bridging Cl atom links the CuII ions into chains parallel to [001] via one medium and one long Cu-Cl bond [2.3320 (10) and 2.5623 (9) Å]. The structure displays both inter- and intramolecular C-H⋯Cl hydrogen bonding.
The Crystal Structure Of Nitrosomonas Europaea Sucrose Synthase Reveals Critical Conformational Changes And Insights Into The Sucrose Metabolism In Prokaryotes, Rui Wu, Matías D. Asención Diez, Carlos M. Figueroa, Matías Machtey, Alberto A. Iglesias, Miguel Ballicora, Dali Liu
The Crystal Structure Of Nitrosomonas Europaea Sucrose Synthase Reveals Critical Conformational Changes And Insights Into The Sucrose Metabolism In Prokaryotes, Rui Wu, Matías D. Asención Diez, Carlos M. Figueroa, Matías Machtey, Alberto A. Iglesias, Miguel Ballicora, Dali Liu
Chemistry: Faculty Publications and Other Works
In this paper we report the first crystal structure of a prokaryotic sucrose synthase from the non-photosynthetic bacterium Nitrosomonas europaea. The obtained structure was in an open form, whereas the only other available structure from the plant Arabidopsis thaliana was in a closed conformation. Comparative structural analysis revealed a “hinge-latch” combination, which is critical to transition between the open and closed forms of the enzyme. The N. europaea sucrose synthase shares the same fold as the GT-B family of the retaining glycosyltransferases. In addition, a triad of conserved homologous catalytic residues in the family showed to be functionally critical …
The 1.7 Å X-Ray Crystal Structure Of The Porcine Factor Viii C2 Domain And Binding Analysis To Anti-Human C2 Domain Antibodies And Phospholipid Surfaces, P. Clint Spiegel, Caileen M. Brison, Steven M. Mullen, Michelle E. Wuerth, Kira Podolsky, Matthew Cook, Jacob A. Herman, Justin D. Walter, Shannon L. Meeks
The 1.7 Å X-Ray Crystal Structure Of The Porcine Factor Viii C2 Domain And Binding Analysis To Anti-Human C2 Domain Antibodies And Phospholipid Surfaces, P. Clint Spiegel, Caileen M. Brison, Steven M. Mullen, Michelle E. Wuerth, Kira Podolsky, Matthew Cook, Jacob A. Herman, Justin D. Walter, Shannon L. Meeks
Chemistry Faculty and Staff Publications
The factor VIII C2 domain is essential for binding to activated platelet surfaces as well as the cofactor activity of factor VIII in blood coagulation. Inhibitory antibodies against the C2 domain commonly develop following factor VIII replacement therapy for hemophilia A patients, or they may spontaneously arise in cases of acquired hemophilia. Porcine factor VIII is an effective therapeutic for hemophilia patients with inhibitor due to its low cross-reactivity; however, the molecular basis for this behavior is poorly understood. In this study, the X-ray crystal structure of the porcine factor VIII C2 domain was determined, and superposition of the human …
Crystal Structure Of {2,20-[N,N0-Bis(Pyridin-2-Yl-Methyl)Cyclohexane-Trans-1,2-Diyldi(Nitrilo)]- Diacetato}Cobalt(Iii) Hexafluoridophosphate, Craig C. Mclauchlan, Daniel S. Kissel, Albert W. Herlinger
Crystal Structure Of {2,20-[N,N0-Bis(Pyridin-2-Yl-Methyl)Cyclohexane-Trans-1,2-Diyldi(Nitrilo)]- Diacetato}Cobalt(Iii) Hexafluoridophosphate, Craig C. Mclauchlan, Daniel S. Kissel, Albert W. Herlinger
Faculty Publications – Chemistry
The title compound [Co(C22H26N4O4)]PF6, commonly known as [Co(bpcd)]PF6, where bpcd2- is derived from the historical ligand name N,N'-bis(2-pyridylmethyl)-trans-1,2-diaminocyclohexane-N,N'-diacetate, crystallized by slow evaporation of a saturated acetonitrile solution in air. The cation of the hexafluoridophosphate salt has the CoIII atom in a distorted octahedral coordination geometry provided by an N4O2 donor atom set. The acetate groups, which are oriented trans with respect to each other, exhibit monodentate coordination whereas the pyridyl N atoms are coordinating in a cis configuration. The geometry of the cation is compared to the geometries of other diamino …