X-Ray crystal and molecular structure determination of a novel bicyclic system. 2-p-Bromophenyl-1,3-diazabicyclo[3,1,0] hexane

1975 ◽  
pp. 130a ◽  
Author(s):  
S. A. Hiller ◽  
Ya. Ya. Bleidelis ◽  
A. A. Kemme ◽  
A. V. Eremeyen
Keyword(s):  
Molecular Structure ◽  
Structure Determination ◽  
Crystal And Molecular Structure ◽  
X Ray ◽  
Bicyclic System ◽  
System 2

4,4′-Bithiazoles as Ligands: Crystal and Molecular Structure of bis(O,O′-Nitrato)(2,2′-diphenyl-4,4′-bithiazole)copper(II) (Two Polymorphs)

2003 ◽  
Vol 56 (9) ◽  
pp. 949 ◽  
Author(s):  
S. Ali Asghar Torabi ◽  
Fahimeh Jamali ◽  
George A. Koutsantonis ◽  
Ali Morsali ◽  
Brian W. Skelton ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Low Temperature ◽  
Molecular Complex ◽  
Structure Determination ◽  
Crystal And Molecular Structure ◽  
Plane Angle ◽  
Asymmetric Unit ◽  
X Ray ◽  
Crystallographic Symmetry

A low-temperature single-crystal X-ray structure determination of the 1 : 1 adduct of copper(II) nitrate with 2,2′-diphenyl-4,4′-bithiazole (L) shows it to be a molecular complex with L behaving as a symmetrical N,N′ chelate, and the nitrate groups as unsymmetrical O,O′ chelates: [LCu(O2NO)2]. Two polymorphs, both monoclinic P21/c, have been obtained from acetonitrile (‘α’) and methanol (‘β’), respectively, with one molecule, devoid of crystallographic symmetry, in the asymmetric unit of each structure. The copper environments are distorted planar four-coordinate, cis-N2CuO2 (Cu–N 2.011(1), 1.973(1), Cu–O 1.995(1), 1.962(1) Å), ‘in-plane’ angle sum Σ 369.5°, with longer trans, axial contacts (Cu–O 2.455(1), 2.458(2) Å) for the α-form; respective values are 1.995(5), 1.991(4), 1.997(4), 1.973(3) Å, 360.4°, 2.500(4), and 2.396(4) Å for the β-form.

Crystal and Molecular Structure of 4-Arylhexahydro-1H,3H-pyrido[1,2-c]pyrimidine-1,3-dione Derivatives

2002 ◽  
Vol 57 (11) ◽  
pp. 1315-1319 ◽  
Author(s):  
Irena Wolska ◽  
Franciszek Herold
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Structure Determination ◽  
Phenyl Ring ◽  
Crystal And Molecular Structure ◽  
X Ray ◽  
Saturated Ring ◽  
Centrosymmetric Dimers

The X-ray crystal structure determination of 4-(2-methylphenyl)hexahydro-1H,3H-pyrido[ 1,2-c]pyrimidine-1,3-dione (2) and 4-(3-methylphenyl)hexahydro-1H,3H-pyrido[1,2-c]- pyrimidine-1,3-dione (3) is reported. The crystal structures show the formation of centrosymmetric dimers via intermolecular N-H···O hydrogen bonds. The saturated ring adopts a slightly distorted halfchair conformation in both 2 and 3. In either compound the planar phenyl ring is twisted with respect to the pyrimidine-1,3-dione fragment.

scholarly journals An X-Ray Crystal and Molecular Structure Determination of a Benzo[1,2-b:4,5-b']bisbenzofuran Derivative Formed by Base-induced Condensation of 3(2H)-benzofuranone.

1979 ◽  
Vol 33b ◽  
pp. 405-409 ◽  
Author(s):  
Jan Bergman ◽  
Börje Egestad ◽  
Dayananda Rajapaksa ◽  
Christian Pedersen ◽  
Curt R. Enzell ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Structure Determination ◽  
Crystal And Molecular Structure ◽  
X Ray

The Crystal and Molecular structure of trans-Dichlorobis(1,3-Diaminopropan-2-ol)cobalt(III) Chloride

1987 ◽  
Vol 40 (10) ◽  
pp. 1763
Author(s):  
R Kivekas ◽  
MR Sundberg
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonding ◽  
Coordination Sphere ◽  
Structure Determination ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Chloride Ions ◽  
X Ray ◽  
R Value

A single-crystal X-ray structure determination of the title compound is reported. The compound crystallizes in the space group P1 with a 7.273(1), b 8.525(2), c 12.358(3) �, α 80.03(3),β 75.38(2), γ 65.06(2)� and Z 2. The final R value for 3318 reflections was 0.041. The structure consists of two independent trans- dichlorobis (l,3-diaminopropan-2-ol)cobalt(III) cations and chloride ions interconnected by a hydrogen bonding network. The axial Co-Cl bonds in the pseudo-octahedral coordination sphere are shorter than those in the coordination sphere of the copper(II) analogue. The compression is clearly related to the simultaneous flattening of the rings.

Kristall- und Molekülstruktur von 2-[3-(N,N-Diethylammonium)propylimino]-2-phenyl-dithioacetat / Crystal and Molecular Structure of 2-[3-(N,N-Diethylammonium)propylimino]-2-phenyl-dithioacetate

1995 ◽  
Vol 50 (1) ◽  
pp. 81-85 ◽  
Author(s):  
Frank W. Heinemann ◽  
Helmut Hartung ◽  
Nadja Maier
Keyword(s):  
Molecular Structure ◽  
Hydrogen Atom ◽  
Structure Determination ◽  
Crystal And Molecular Structure ◽  
Amino Nitrogen ◽  
Orthorhombic Space Group ◽  
Imino Nitrogen ◽  
X Ray ◽  
Lattice Constants

The title compound, formed by the reaction of acetophenone with 3-diethylamino-1-propylamine and sulfur, crystallizes in the orthorhombic space group P212121 (Z = 4) with lattice constants a = 818.1(2) pm, b = 1225.1(2) pm and c = 1622.4(4) pm. The characterization of the molecule as a zwitterion is established by the observed bond parameters. Both spectroscopic investigations and the results of the X-ray structure determination show that a hydrogen atom is bonded to the amino nitrogen rather than to the imino nitrogen.

Approaches to the Synthesis of Retronecine From Some Pyrrolidine Precursors

1993 ◽  
Vol 46 (6) ◽  
pp. 805 ◽  
Author(s):  
BW Clare ◽  
V Ferro ◽  
BW Skelton ◽  
RV Stick ◽  
AH White
Keyword(s):  
Structure Determination ◽  
Am1 Calculations ◽  
X Ray ◽  
Bicyclic System ◽  
Alternative Procedures ◽  
Mm2 Calculations

Procedures are described for the attempted conversion of the pyrrolidine (2) into a bicyclic system that would ultimately lead to retronecine (3). The only molecule to be isolated from these attempts was the epimeric ketone (6), and AM1 and MM2 calculations were used to probe this apparently favoured isomerization. Alternative procedures were then investigated that sought to convert the pyrrolidine (1) into precursors to retronecine, and notable successes were obtained with the addition of the amine (21) to both nitroethene and ethyl 2-diethylphosphonoacrylate. However, not only were these precursors resistant to further transformations into retronecine , but also the problem of epimerization again arose. Consequently, AM1 calculations were again employed, and an X-ray structure determination of ethyl (7R,8R)-7-benzyloxy-1-benzyloxymethyl-5,6,7,8-tetrahydro-3H-pyrrolizine-2-carboxylate (39) is reported. Attempts to convert (39) into a diastereoisomer of retronecine were unsuccessful.

Complexes of the methyl tris(3,5-dimethylpyrazol-1-yl) gallate ligand, MeGa(N2C5H7)3−, and its hydroxy derivative, MeGa(N2C5H7)2(OH)−. Crystal and molecular structure of [MeGa(N2C5H7)2(OH)]Mo(CO)2(η3-C4H7)

1979 ◽  
Vol 57 (2) ◽  
pp. 139-146 ◽  
Author(s):  
Kenneth R. Breakell ◽  
Steven J. Rettig ◽  
Alan Storr ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Least Squares ◽  
Structure Determination ◽  
Carbonyl Compounds ◽  
Crystal And Molecular Structure ◽  
Hydroxy Derivative ◽  
Full Matrix ◽  
Sterically Demanding

The synthesis and coordinating properties of the tridentate tris-chelating ligand, methyl tris(3,5-dimethylpyrazol-1-yl)gallate, MeGa(N2C5H7)3−, are described. Carbonyl and nitrosyl carbonyl compounds of manganese, molybdenum, and tungsten incorporating this ligand are detailed. The ready conversion of the above ligand to the less sterically demanding tris-chelating 'hydroxy' ligand [MeGa(N2C5H7)2(OH)]− occurs in attempted syntheses of the 'η3-allyl' complexes, [MeGa(N2C5H7)3]M(CO)2'η3-allyl', (where M = Mo or W, 'η3-allyl' = η3-C3H5, η3-C4H7). The tridentate chelating nature of this 'hydroxy' ligand is conclusively demonstrated in the crystal structure determination of the complex, [MeGa(N2C5H7)2(OH)]-Mo(CO)2(η3-C4H7). Crystals of this complex are monoclinic, a = 14.020(4), b = 10.110(1), c = 15.493(7) Å, β = 111.58(3)°, Z = 4, space group P21/n. The structure was solved by Patterson and Fourier syntheses and was refined by full-matrix least-squares procedures to a final R of 0.40 and Rw of 0.043 for 3374 reflections with I ≥ 3.5σ(I).

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