Crystal Structures of Ergot Alkaloid Derivatives. Ergometrine Maleate and Methylergometrine Maleate

1996 ◽  
Vol 61 (9) ◽  
pp. 1396-1404 ◽  
Author(s):  
Jan Čejka ◽  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Alexandr Jegorov ◽  
Ladislav Cvak
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Molecular Modelling ◽  
Ergot Alkaloid ◽  
Crystal And Molecular Structure ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Methyl Group ◽  
X Ray

Two ergot alkaloid derivatives were examined by X-ray diffraction techniques. The crystal and molecular structure of ergometrine maleate (1) was evaluated from single-crystal data and the molecular structure of related methylergometrine maleate (2) was obtained by molecular modelling. The measured and calculated X-ray powder patterns of 1 and 2 were compared. Derivative 1 crystallizes in the orthorhombic space group P212121 with a = 5.7112(7) Å, b = 12.337(2) Å, c = 33.276(6) Å, Z = 4, V = 2 344.5(6) Å3. Derivative 2 is nearly isostructural with 1, it has slightly expanded unit cell, a = 5.724(2) Å, b = 12.762(6) Å, c = 33.25(2) Å, Z = 4, V = 2 428(1) Å3. No effect of an additional methyl group on the molecular packing of 2 was found.

scholarly journals Synthesis, characterization and single crystal X-ray analysis of azobenzene-4, 4′-dicarbonyl chloride

2018 ◽  
Vol 6 (2) ◽  
pp. 132-136
Author(s):  
Pramod Kumar Yadav
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Molecular Aggregation ◽  
X Ray Diffraction ◽  
Secondary Interaction ◽  
Triclinic Crystal System ◽  
X Ray

The title compound azobenzene-4, 4′-dicarbonyl chloride has been synthesized in distilled dichlomethane and characterized by elemental analysis (C, H, N), IR and NMR (1H & 13C) studies. The crystal and molecular structure was further confirmed using single crystal X-ray diffraction analysis. It was crystallized in triclinic crystal system with space group P-1. The centrosymmetrically related molecules held together via C–H---O secondary interaction result in molecular aggregation of the compound.  Int. J. Appl. Sci. Biotechnol. Vol 6(2): 132-136

Studies of the rhenium-oxygen bond. III. The crystal and molecular structure of 1-oxo-6-ethoxo-2,4-dichloro-3,5-dipyridinerhenium(V)

1977 ◽  
Vol 55 (2) ◽  
pp. 333-339 ◽  
Author(s):  
Colin James Lyne Lock ◽  
Graham Turner
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Dominant Factor ◽  
X Ray Diffraction ◽  
Rhenium Atom ◽  
Full Matrix ◽  
X Ray ◽  
Oxygen Bond

The crystal and molecular structure of the title compound has been examined by single crystal X-ray diffraction. The crystals are monoclinic with a = 28.045(10), b = 8.766(3), c = 12.376(5) Å, β = 91.14(3)°. The space group is C2/c and there are eight molecules per unit cell. A total of 5053 independent reflections, of which 2860 were observed, were examined on a Syntex [Formula: see text] diffractometer. The structure was refined by full matrix least squares to an R2 value of 0.0449. The ligands form a very rough octahedron around the rhenium atom with Re—Cl(1), 2.441(3); Re—Cl(2), 2.366(3), Re—O(1), 1.684(7); Re—O(2), 1.896(6); Re—N(1), 2.144(7); Re—N(2), 2.132(7) Å. The pyridine rings are a dominant factor in determining the details of the molecular structure.

Spaltung von S4N4 zu S2N2 bei Raumtemperatur: Darstellung und Struktur von S2N2 • 2AlBr3 / Cleavage of S4N4 to S2N2 at Room Tem perature: Preparation and Structure of S2N2 • 2AlBr3

1984 ◽  
Vol 39 (2) ◽  
pp. 145-148 ◽  
Author(s):  
Ulf Thewalt ◽  
Konrad Holl
Keyword(s):  
Molecular Structure ◽  
Room Temperature ◽  
Crystal And Molecular Structure ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bond Lengths

The compound S2N2 • 2AlBr3 has been prepared by reaction of S4N4 with AlBr3 in 1,2-dibromoethane at room temperature. Its crystal and molecular structure have been determined by X-ray diffraction; R = 0.068. Crystal data: monoclinic, P 21/n, a = 9.594(5), b = 9.975(4), c = 7.528(4) Å , β = 111.36(5)°. The S2N2 ring of the centrosymmetrical complex is bonded via its nitrogen atoms to two AlBr3 units thus completing coordination tetrahedra around the Al atoms. Bond distances and angles within the S2N2 ring are d(S-N) = 1.629(13) and 1.651(13) Å, ∢ (S-N-S) = 95.8, and ∢ (N-S-N) - 84.2°. Whereas the S-N bond lengths agree closely with those of free S2N2, the angle at N is enlarged by ca. 5° and the angle at S is decreased by ca. 5°. The sulfur atoms form two close S···Br contacts of length 3.149 (intramolecular) and 3.193 (intermolecular) Å , respectively. The intermolecular attractive nonbonded S···Br interactions tie the complexes together in a way that leads to infinite chains which run parallel to the crystallographic z axis

The crystal and molecular structure of tetrabenzocyclodecan-1,6-dione

1980 ◽  
Vol 58 (8) ◽  
pp. 777-779 ◽  
Author(s):  
T. Stanley Cameron ◽  
Christine Chan ◽  
David G. Morris ◽  
Alistair G. Shepherd
Keyword(s):  
Molecular Structure ◽  
Diffraction Analysis ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Membered Ring ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Nmr Spectrum ◽  
X Ray ◽  
C Nmr

The crystals belong to the orthorhombic space group C222, with a = 9.226, b = 12.092, c = 16.513 Å, Z = 4. A single crystal X-ray diffraction analysis has shown that the title compound, in which all carbon atoms are sp2 hybridized, exists with the ten membered ring in a slightly twisted tub conformation. The 13C nmr spectrum is also reported.

Polysulfonylamine, CIII [1] Ein Hydroxylamin mit bemerkenswert kurzer O-N-B Bindung: Kristall- und Molekülstruktur von MeO-N(SO2Me)2 / Polysulfonylamines, C III [1] A Hydroxylamine with a Remarkably Short O-N Bond: Crystal and Molecular Structure of MeO-N(SO2Me)2

1998 ◽  
Vol 53 (5-6) ◽  
pp. 634-636 ◽  
Author(s):  
Martina Näveke ◽  
Armand Blaschette ◽  
Peter G. Jones
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Low Temperature ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Bond Angles

Abstract The crystal structure of the known title compound was determined by low-temperature X-ray diffraction (orthorhombic, space group Pbcn, Z = 4). The molecule displays an unusually short O-N bond, a relatively long C-O bond and a moderately pyramidal O-NS2 skeleton (O-N 133.1, C-O 148.5 pm, sum of bond angles at N: 347.4°).

Molekül-und Elektronenstruktur des Thioheteroanions [S2 WS2CoS2WS2]2- / Molecular and Electronic Structure of the Thiohetero Anion [S2WS2CoS2WS2]2-

1978 ◽  
Vol 33 (9) ◽  
pp. 978-982 ◽  
Author(s):  
A. Müller ◽  
N. Mohan ◽  
H. Bögge
Keyword(s):  
Molecular Structure ◽  
Electronic Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Complex Anion ◽  
Crystal And Molecular Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Data Space ◽  
Molecular And Electronic Structure

Abstract The crystal and molecular structure of [(C6H5)4P]2[Co(WS4)2] was determined from single crystal X-ray diffraction data (space group P21/c with a = 18.542(4), b = 15.443(2), c= 18.713(2) Å, β= 108.73(1)°, Z = 4). In the complex anion Co is coordinated by two bidentate chelating WS42- anions, with a nearly tetrahedral surrounding of Co. The bond lengths in the planar metal sulfur ring CoS2W are Co-S = 2.26 Å and W-S = 2.22 Å, while the terminal W-S bonds are 2.14 Å.

Dodecamethyl Bisimidotriphosphoramide (TRIPA), Part III [1, 2] The Crystal and Molecular Structure of TRIPA · H2O

1980 ◽  
Vol 35 (10) ◽  
pp. 1203-1206 ◽  
Author(s):  
Johannes C. P. M. Lapidaire ◽  
Anthoni J. De Kok
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Crystal And Molecular Structure ◽  
Van Der Waals ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
Space Group ◽  
X Ray

Abstract The crystal and molecular structure of dodecamethyl bisimidotriphosphoramide mono-hydrate (TRIPA • H2O, C12H38N7O4P3) has been determined by single crystal X-ray diffraction techniques. The compound crystallises in the monoclinic system, space group P2i/n with a = 9.236(3), b = 14.016(4), c = 17.534(5) A, β = 97.32(4)°, Z = 4. The building units are dimers of TRIPA • H2O. These units are separated by normal van der Waals distances. The two molecules in the dimer are connected by four hydrogen bridges involving two water molecules. The nitrogen atoms display a nearly planar hybridisation.

Die Kristall- und Molekülstruktur von Tris(dimethylamino)boran / The Crystal and Molecular Structure of Tris(dimethylamino)borane

1982 ◽  
Vol 37 (10) ◽  
pp. 1230-1233 ◽  
Author(s):  
Günter Schmid ◽  
Roland Boese ◽  
Dieter Bläser
Keyword(s):  
Molecular Structure ◽  
Crystal Growth ◽  
Single Crystal ◽  
Room Temperature ◽  
Crystal And Molecular Structure ◽  
Melting Process ◽  
Single Crystal Growth ◽  
Zone Melting ◽  
X Ray Diffraction ◽  
X Ray

Abstract Tris(dimethylamino)borane, X-ray The crystal and molecular structure of tris(dimethylamino)borane, a liquid at room temperature, has been determined by single-crystal X-ray diffraction methods at - 116°C. The single-crystal growth was accomplished by means of a miniature zone melting process on the diffractometer. The structure data are compared with those of other aminoboranes.

scholarly journals Synthesis and Characterization of Ammonium Acesulfamate

2014 ◽  
Vol 69 (6) ◽  
pp. 737-741 ◽  
Author(s):  
Gustavo A. Echeverría ◽  
Oscar E. Piro ◽  
Beatriz S. Parajón-Costa ◽  
Enrique J. Baran
Keyword(s):  
Molecular Structure ◽  
Ammonium Carbonate ◽  
Crystal And Molecular Structure ◽  
13C Nmr Spectroscopy ◽  
Synthesis And Characterization ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
1H And 13C Nmr ◽  
X Ray

Ammonium acesulfamate, (NH4)C4H4NO4S, was prepared by the reaction of acesulfamic acid and ammonium carbonate in aqueous solution, and characterized by elemental analysis and 1H and 13C NMR spectroscopy. Its crystal and molecular structure was determined by single-crystal X-ray diffraction methods. The substance crystallizes in the orthorhombic space group Pnma with Z = 4 molecules per unit cell. The NH4+ ion generates medium to strong hydrogen bonds with the carbonylic oxygen, the iminic nitrogen and the sulfonyl oxygen atoms of the acesulfamate anion. The FTIR spectrum of the compound was also recorded and is briefly discussed.

[(Dimethylamino)methyl]ferrocene as an Amine Ligand: Study of the Bonding and X-Ray Crystal and Molecular Structure of the Pentacarbonyl{[(dimethylamino)methyl]ferrocene}tungsten Complex

2002 ◽  
Vol 67 (2) ◽  
pp. 228-234 ◽  
Author(s):  
Axel Fischer ◽  
Frank T. Edelmann ◽  
Klaus Jacob ◽  
Ivan Pavlík ◽  
Martin Pavlišta
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Crystal And Molecular Structure ◽  
X Ray Diffraction ◽  
Amine Nitrogen ◽  
X Ray ◽  
Nmr Data ◽  
Amine Ligand ◽  
C Nmr

The heterodinuclear complex [W(CO)5(Me2NCH2Fc)] (Fc = ferrocenyl) (1) resulting from the reaction of [(dimethylamino)methyl]ferrocene (2) and [W(CO)6] was studied by single-crystal X-ray diffraction. Its molecular structure confirms the coordination of the amine nitrogen in 2 to tungsten (d(W-N) = 2.359(5) Å) and reveals its trans-influence in the W(CO)5 moiety. The structure is discussed in relation to several previously referred spectroscopic (IR, UV-VIS, 13C NMR) data.

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