scholarly journals The crystal structure of 2-(4-bromophenyl)-4-(2-fluoroethyl)-5,6-dihydro-4H-1,3,4-oxadiazine hydrochloride, an octopaminergic insecticide/miticide

1995 ◽  
Vol 73 (6) ◽  
pp. 853-857 ◽  
Author(s):  
Mark A. Dekeyser ◽  
W. Ashley Harrison ◽  
Nicholas J. Taylor ◽  
Roger G.H. Downer
Keyword(s):  
Crystal Structure ◽  
Fourier Methods ◽  
Space Group ◽  
R Value

The crystal structure of 2-(4-bromophenyl)-4-(2-fluoroethyl)-5,6-dihydro-4H-1,3,4-oxadiazine hydrochloride, a new octopamine agonist, has been established by Patterson and Fourier methods and refined to a final R value of 0.0293 for 2123 absorption-corrected observed data. The crystals are monoclinic, a = 14.336(3), b = 12.649(3), c = 6.989(1) Å, β = 93.48(1)°, and the space group is P21/c. Its structural similarities with the crystal structure of the invertebrate neurotransmitter, octopamine, are described and support the hypothesis that the pesticidal properties of dihydrooxadiazines are, at least partially, due to perturbation of octopaminergic systems. Keywords: dihydrooxadiazine, octopamine agonist.

Synthesis, Characterization and X-Ray Crystal Structure of {H2B(Me2C3N2H)2}MoIVO(S2PPrI2)

1994 ◽  
Vol 47 (3) ◽  
pp. 471 ◽  
Author(s):  
LJ Laughlin ◽  
JM Gulbis ◽  
ERT Tiekink ◽  
CG Young
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometric ◽  
Fourier Methods ◽  
Space Group ◽  
X Ray ◽  
R Value

Reaction of MoO (S2PPri2)2 and K{H2B(Me2C3N2H)2} in refluxing toluene produces green, diamagnetic, air-stable {H2B(Me2C3N2H)2}MoIVO(S2Ppri2)(1), which has been characterized by analytical, mass spectrometric, infrared and n.m.r. spectroscopic, and X-ray crystallographic techniques. Crystals of (1) are triclinic and belong to space group Pī , with a 10.289(1), b 13.601(2), c 8.737(1) Ǻ, α 94.31(1), β 107.71(1), γ 79.56(1)°, V 1145.2 Ǻ3 and Z 2. The structure was solved by Patterson and Fourier methods and refined by using 3631 reflections to a final R value of 0.024 ( Rw 0.041). The five-coordinate square pyramidal complex is composed of apical terminal oxo [Mo-O(1) 1.658(2)Ǻ] and bidentate H2B(Me2C3N2H)2- and S2PPri2- ligands coordinated to molybdenum. Ferrocenium oxidation of (1) produces the mononuclear molybdenum(V) complex [{H2B(Me2C3N2H)2}MoVO(S2Ppri2)]+ ( e.p.r .: g 1.964, a(95,97Mo) 41.7×10-4cm-1, a(31P) 30.1×10-4 cm-1).

Über die Kristallstruktur von KSc2 F7 / The Crystal Structure of KSc2 F7

1985 ◽  
Vol 40 (6) ◽  
pp. 726-729 ◽  
Author(s):  
Klaus Güde ◽  
Christoph Hebecker
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Unit Cell ◽  
Space Group ◽  
X Ray ◽  
Monoclinic Unit Cell ◽  
R Value ◽  
Ray Methods

Abstract Single crystals of KSc2F7 have been prepared from a mixture of KF and ScF3 . The samples were investigated by X-ray methods. KSc2F7 crystallizes orthorhombically with a = 10.643(2), b = 6.540(1), c = 4.030(1) Å. These data indicate a close crystallographic connection to the monoclinic unit cell of KIn2F7 [1], But in contrast to KIn2F7 , KSc2 F7 crystallizes in space group No. 65. Cmmm - D192h. The R-value for 341 observed independent reflections is 0.060.

Crystal structure of N,N '-Ethylenebis(1,1,1-Trifluoro-4-iminopentan-2-one)

1984 ◽  
Vol 37 (4) ◽  
pp. 879 ◽  
Author(s):  
R Cea-Olivares ◽  
I Rodriguez ◽  
MJ Rosales ◽  
A Toscano
Keyword(s):  
Crystal Structure ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
Enamino Ketone ◽  
Space Group ◽  
R Value ◽  
Intramolecular Hydrogen

The crystal structure of N,N'-ethylenebis(1,1,1-trifluoro-4-iminopentan-2-one) (tfaen) was determined: C12H14F6N2O2, M 342.04, monoclinic, space group P21/n, a 6.939(2), b 20.529(5), c 10.662(2) �, V 1507.84 �3 β 96.87(2)�, p(calc.) 1.506 g cm-3 (Z = 4), F(000)680, �(Cu Kα) 13.15 cm-1. The structure was solved by direct methods and refined to a final R value of 0.073 for 1198 unique reflections. Discrete molecules in the crystal are characterized by a conjugated enamino ketone structure with intramolecular hydrogen bridges.

Synthese und Kristallstruktur von l,13-Bis(8-chinolyl)- 1,4,7,10,13-pentaoxatridecan-diquecksilber(I)-diperchlorat

1991 ◽  
Vol 46 (1) ◽  
pp. 1-4 ◽  
Author(s):  
Klaus Brodersen ◽  
Jörg Zimmerhackl
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
R Value ◽  
Torsional Angles ◽  
L 13 ◽  
Oxygen Atoms

1,13-Bis(8-quinolyl)-1,4,7,10,13-pentaoxatridecane-dimercury(I)-diperchlorate is formed by the reaction of 1,13-bis(8-quinolyl)-1,4,7,10,13-pentaoxatridecane in ethanol with an aqueous solution of dimercury(I)-diperchlorate.It crystallizes in the triclinic space group P Ī with a = 1020.6(2), b = 1200.6(8), c = 1441.1(6) pm , α = 69.60(5)°, β = 83.04(13)°, y = 66.53(4)° and Z = 2. The crystal structure was determined by X -ray diffraction and refined to an R-value o f 0.079. The Hg22+ -ion is coordinated to both nitrogen atoms and four oxygen atoms of one molecule of the ligand. By changing four C - O torsional angles from trans to gauche, the ligand adopts a helical, chiral configuration around the Hg22+-ion. The CIO4--ions are not coordinated to the Hg22+-ion.

The crystal structure of ferrinatrite, Na3(H2O)3[Fe(SO4)3] and its relationship to Maus's salt, (H3O)2K2{K0.5(H2O)0.5}6[Fe3O(H2O)3(SO46](OH)2

1977 ◽  
Vol 41 (319) ◽  
pp. 375-383 ◽  
Author(s):  
F. Scordari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Three Dimensional ◽  
Iron Ions ◽  
Space Group ◽  
R Value ◽  
Oxygen Atoms

SummaryFerrinatrite crystallizes in space group P, with a = 15·566(5), c = 8·69(1) Å, and Z = 6. The crystal structure was solved by three-dimensional Patterson and Fourier syntheses, and refined by least squares employing 2378 independent reflexions to a final R value of 0·068. The iron ions occupy special positions and are surrounded octahedrally by oxygen atoms. Fe3+O6 octahedra and SO4, tetrahedra are linked together to form infinite chains of Fe-O-S linkages in the [0001] direction. These chains are linked to each other by [NaO5(H2O)2] polyhedra and probably by hydrogen bonds. The topology of the arrangement is the same as that of the hypothetical P312 structure proposed by Moore and Araki (1974).

Kristall- und Molekülstruktur von 5.10-Dihydro-5.10-diniethylphenaziniiimtniodid und 5.10-Dihydro-5.10-diethylphenaziniumtriiodid / Molecular and Crystal Structure of 5,10-Dihydro-5.10-dimethylphenaziniumtriiodide and 5.10-Dihydro-5.10-diethylphenazinium triiodide

1978 ◽  
Vol 33 (8) ◽  
pp. 838-842 ◽  
Author(s):  
H. J. Keller ◽  
W. Moroni ◽  
D. Nöthe ◽  
M. Scherz ◽  
J. Weiss
Keyword(s):  
Crystal Structure ◽  
Radical Cations ◽  
Unit Cell ◽  
Lattice Parameters ◽  
Molecular And Crystal Structure ◽  
Reaction Conditions ◽  
Space Group ◽  
X Ray ◽  
R Value

Oxidation of 5,10-dihydro-5,10-dimethylphenazine and 5,10-dihydro-5,10-diethyl-phenazine under different reaction conditions leads to several iodine containing solids. The preparation and X-ray structure of two of them, 5,10-dihydro-5,10-dimethyl-phcnaziniumtriiodide (3) and 5,10-dihydro-5,10-diethylphenaziniumtriiodido (4) are reported here.Compound 3 crystallizes in space group P21/n with lattice parameters a = 8.552(6) Å, b= 16.953(2) Å, c- 12.157(9) Å and β= 103.46(2)° with four formula units in the unit cell. The structure was refined to an R-value of 0.046 using 2387 independent reflections. The lattice constains distinct, slightly distorted triiodide ions and bent 5,10-dihydro-5,10-dimethylphenazinium radical cations. Compound 4 crystallizes in the same space group P21/n with lattice parameters a = 8.531(6) Å, b = 8.332(21) Å, c = 13.320(15) Å and β= 94.44(19)° with two formula units in the unit cell. The structure was refined to an R-value of 0.076 using 1195 independent reflections. The lattice contains strictly linear symmetrical triiodide ions and planar centrosymmetrical 5,10-dihydro-5,10-diethyl- phenazinium radical cations.

Refinement of the structure of Mg2As2O7

1970 ◽  
Vol 48 (6) ◽  
pp. 890-894 ◽  
Author(s):  
C. Calvo ◽  
K. Neelakantan
Keyword(s):  
Crystal Structure ◽  
Oxygen Atom ◽  
Least Squares ◽  
Unit Cell ◽  
Full Matrix ◽  
Space Group ◽  
Cell Dimensions ◽  
Central Oxygen ◽  
R Value ◽  
Unit Cell Dimensions

The crystal structure of Mg2As2O7 has been refined by full matrix least squares procedures using 587 observed reflections. The structure of Mg2As2O7 is of the thortveitite type, as reported by Łukaszewicz, with space group C2/m and unit cell dimensions a = 6.567(2) Å, b = 8.524(4) Å, c = 4.739(1) Å, β = 103.8(1)°, and Z = 2. The As—O—As group in the anion appears to be linear but the central oxygen atom undergoes considerable disorder in the plane perpendicular to this group. The AsO bond distances uncorrected for thermal motion are 1.67 Å for the As—O(—As) bond and 1.66 and 1.65 Å for the terminal As—O bonds. The final R value obtained is 0.088.

Synthese und Kristallstruktur von [Hg2(p-SC6H4NO2)]NO3 / Synthesis and Crystal Structure of [Hg2(p-SC6H4NO2)]NO3

1990 ◽  
Vol 45 (8) ◽  
pp. 1193-1196 ◽  
Author(s):  
Klaus Brodersen ◽  
Axel Knörr
Keyword(s):  
Crystal Structure ◽  
Chain Structure ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
X Ray ◽  
Nitrate Ions ◽  
R Value ◽  
A Chain

[Hg2(p-SC6H4NO2)]NO3 is formed by the reaction of p-nitrothiophenol with dimercury(I)-dinitrate in methanol. It crystallizes in the monoclinic space group P21/n with a = 1175.5(9) pm, b = 1079.8(8) pm, c = 876.2(8) pm, β = 110.74(4)° and Z = 4. The crystal structure has been determined by X-ray diffraction and refined to an R-value of 0.052. The results show that the compound exists as a chain structure of [—®S(C6H4NO2)— Hg— Hg—]n with nitrate ions connecting the chains.

Crystal Structure of a Diazenido-Dithiocarbamate Complex of Technetium, [Tc(NNC6H4Cl)((CH3)2NCS2)2(PPh3)]

1991 ◽  
Vol 46 (4) ◽  
pp. 449-452 ◽  
Author(s):  
Jon R. Dilworth ◽  
Panna Jobanputra ◽  
Russell M. Thompson ◽  
Colin M. Archer ◽  
J. Duncan Kelly ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Title Complex ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Dithiocarbamate Complex ◽  
R Value

The title complex [Tc(NNC6H4Cl)((CH3)2NCS2)2(PPh3)] crystallizes in the monoclinic space group C 2/c with a = 3305.6(2), b = 1155.3(1), c = 2545.1(2) pm and β = 131.065(5)°. The final R value is 0.044.

The Structure of Thiobinupharidine

1973 ◽  
Vol 51 (17) ◽  
pp. 2810-2820 ◽  
Author(s):  
J. T. Wróbel ◽  
B. Bobeszko ◽  
T. I. Martin ◽  
D. B. MacLean ◽  
N. Krishnamachari ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Absolute Configuration ◽  
Spectroscopic Properties ◽  
Relative Configuration ◽  
Full Matrix ◽  
Space Group ◽  
R Value ◽  
Least Squares Techniques

The spectroscopic properties of thiobinupharidine and its isomer, neothiobinupharidine, of established structure, have been examined and compared. From this study it was possible to deduce the structure and relative configuration of the alkaloid. The structure has been firmly established and the absolute configuration determined by the study of the crystal structure of thiobinupharidine dihydrobromide dihydrate, C30H42O2N2S•2HBr•2H2O. The crystals are orthorhombic with space group C2221, a = 25.128(6), b = 9.869(2), c = 26.380(6) Å, and Z = 8. The structure was refined, using full-matrix least-squares techniques with 1934 reflections, to a final R value of 0.097. The thiobinupharidine moiety hydrogen bonds to one of two types of H2O–Br–H2O spiral chains in the structure. The tetrahydrothiophene ring is distorted from planarity, and this together with the nonequivalence of the S and C atoms in the ring causes the molecule to deviate from C2 symmetry

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