Preparation and Crystal Structure of the Unusual Palladium(II) Chloride/Optically Active Sulfoxide Complex: µ-[(R,R)-1,5-Bis{o-(p-toluenesulfinyl)phenoxy}-3-oxapentane]-bis(µ-chloro)-dichlorodipalladium Dichloromethane Solvate, [Pd2Cl4(C30H30O5S2)].(CH2Cl2)2

1985 ◽  
Vol 38 (10) ◽  
pp. 1455 ◽  
Author(s):  
TW Hambley ◽  
B Raguse ◽  
DD Ridley
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Optically Active ◽  
Palladium Atom ◽  
Crystal Data

A complex between palladium(II) chloride and the optically active podand , (S,S)-1,5-bis[o-(p- toluenesulfinyl ) phenoxy ]-3-oxapentane, has been prepared and is shown to contain two equivalents of palladium(II) chloride to one equivalent of the podand. Crystal structure analysis shows each of the sulfur atoms in the sulfoxide groups is coordinated to a palladium atom, and the palladium atoms are also linked through chloride bridges. Crystal data: a 14.878(2), b 17.226(3), c 8.178(1) Ǻ, β 103.30(1)°; P21; Z 2.

Tetraphenylphosphonium-nonachlorodivanadat(III), (PPh4)3[V2Cl9] · 7 CH2Cl2 / Tetraphenylphosphonium Nonachlorodivanadate(III), (PPh4)3[V2Cl9] · 7 CH2Cl2

1992 ◽  
Vol 47 (6) ◽  
pp. 814-818 ◽  
Author(s):  
Karin Ruhlandt-Senge ◽  
Alfred Dirk Bacher ◽  
Gertraude Koellner ◽  
Birgit Siewert ◽  
Ulrich Müller
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Crystal Data ◽  
X Ray ◽  
Metal Bonding ◽  
Metal Metal ◽  
Tetragonal Pyramidal ◽  
Approximate Composition ◽  
Insoluble Product

Reaction of VC14 with (Me3Si)2S in CH2C12 yields an insoluble product with the approximate composition VSC12. Its reaction with PPh4Cl in CH2Cl2 affords (PPh4)3[V2Cl9] · 7 CH2Cl2, whereas PPh4[VOCl4] is formed in the presence of oxygen. According to an X-ray crystal structure analysis, (PPh4)3[V2Cl9] · 7 CH2Cl2 contains [V2C19]3- ions having two face-sharing coordination octahedra but no significant metal-metal bonding (V-V distance 327.5 pm). Crystal data: a = 1386.4(7), b = 1405.6(7), c = 2710(2) pm, α = 95.800(5), β = 95.370(5), γ = 118.11(3)°, triclinic, Ρ 1̄, Ζ = 2; R = 0.066 for 8779 observed reflexions. PPh4[VOCl4] is isotypic with AsPh4[VOCl4] and contains tetragonal-pyramidal [VOCl4]- ions; tetragonal, P4/n, Z = 2, a = 1264.5(2), c = 772.0(2) pm; R = 0.050 for 654 observed reflexions.

Preparation and crystal data of isomorphous octamolybdates. Crystal structure analysis of (3-MepyH)2(3-EtpyH)2[Mo8O26]

1984 ◽  
Vol 90 (2) ◽  
pp. 115-120 ◽  
Author(s):  
P. Román ◽  
M.E. González-Aguado ◽  
C. Esteban-Calderón ◽  
M. Martínez-Ripoll
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Crystal Data

Crystal Structure of β-D, 1 → 4 Xylobiose Hexaacetate

1973 ◽  
Vol 51 (8) ◽  
pp. 1215-1222 ◽  
Author(s):  
F. Leung ◽  
R. H. Marchessault
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Three Dimensional ◽  
Crystal Structure Analysis ◽  
Crystal Data ◽  
Bond Lengths ◽  
Structural Resemblance ◽  
Dimensional Crystal ◽  
Good Agreement

Three dimensional crystal structure analysis has been carried out on β-D, 1 → 4 xylobiose hexaacetate (1)[Formula: see text]The crystal data are: orthorhombic, P212121, a = 10.938(2), b = 8.377(4), c = 29.976(7) Å. It was found that the bond lengths and angles of the Cl chairs are similar to other carbohydrate structures, the conformational angles (Φ,Ψ) = (20.4°, −15.2°) and the orientations of the acetate groups are in good agreement with those predicted by stereochemical calculations using Flory functions. The structural resemblance between this molecule and the polymer, xylan diacetate, is discussed.

Structures and photochemistry of dibenzobarrelene monoamides

1996 ◽  
Vol 52 (6) ◽  
pp. 1007-1013 ◽  
Author(s):  
R. Jones ◽  
A. G. M. Rattray ◽  
S. J. Rettig ◽  
J. R. Scheffer ◽  
J. Trotter
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Crystal Structures ◽  
Structure Analysis ◽  
Hydrogen Abstraction ◽  
Crystal Structure Analysis ◽  
Amide Group ◽  
Crystal Data

The photochemistry of 9,10-ethenoanthracene-11-monoamides has been studied and correlated with the crystal structures determined for two derivatives; photoproduct structures have been established from a crystal structure analysis of one of the products and from NMR correlations. Crystal data are: (1)-Et, N, N-diethyl-9,10-dihydro-9,10-ethenoanthracene-11-carboxamide, C21H21NO, Pbca; (1)-Pr, 9,10-dihydro-N,N-di(isopropyl)-9,10-ethenoanthracene-11-carboxamide, C23H25NO, P21/c; (2 L)-Bz, 9,10-dihydro-9,10-ethenoanthracene-11-spiro-3′-(1-benzyl-4-phenylazetidine)-2′-one, C31H25NO (+ solvent), P21/a (Z = 8). The two dibenzobarrelene molecules have geometries and dimensions similar to those of related materials; the amide group in each molecule is only partially conjugated with the C 11=C 12 double bond. Mechanisms are derived for the formation of three types of photoproduct: (i) the well known di-π-methane reaction [(2M)-type photoproduct]; (ii) a hydrogen abstraction process (2H); (iii) β-lactam formation (2 L).

Carcinogenicity of lactones. II. x-Ray crystal structure analyses of ± 3-benzylamino-4-hydroxypentanoic acid lactone hydrochloride and hydrobromide

1968 ◽  
Vol 46 (5) ◽  
pp. 813-814 ◽  
Author(s):  
J. Bryan Jones ◽  
Chung Hoe Koo ◽  
Ian P. Mellor ◽  
S. C. Nyburg ◽  
John M. Young
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Optically Active ◽  
Spontaneous Resolution ◽  
X Ray ◽  
Acid Lactone

X-Ray crystal structure analysis of the hydrochloride of ± 3-benzylamino-4-hydroxypentanoic acid lactone shows the methyl and benzylamino groups to be trans-oriented.The hydrobromide is not isomorphous with the hydrochloride and its crystals are optically active owing to spontaneous resolution during crystallization. Refinement of both crystal structures is in progress.

Crystal structure analysis of 4-R-phenyl-2,6-dimethyl-3,5-N-(dimethylcarbamoyl)-1,4-dihydropyridines [R=2-nitro (1), 4-methoxy (2) and 3,4-dichloro (3)]

1998 ◽  
Vol 213 (3) ◽  
Author(s):  
M. Bidya Sagar ◽  
K. Ravikumar ◽  
Y. S. Sadanandam
Keyword(s):  
Crystal Structure ◽  
Calcium Channel ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Calcium Channel Antagonists

AbstractThe crystallographic characterization of the following three calcium channel antagonists is reported here: 2,6-dimethyl-3,5-dicarbamoyl-4-[2-nitro]-1,4-dihydropyridine (

scholarly journals Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of Dihydroxybenzoic Acids to Form Solid Phases

Pharmaceutics ◽  
2021 ◽  
Vol 13 (5) ◽  
pp. 734
Author(s):  
Aija Trimdale ◽  
Anatoly Mishnev ◽  
Agris Bērziņš
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Molecular Association ◽  
Hydroxyl Groups ◽  
Solid Phases ◽  
Solvent Molecules ◽  
Dynamics Simulations

The arrangement of hydroxyl groups in the benzene ring has a significant effect on the propensity of dihydroxybenzoic acids (diOHBAs) to form different solid phases when crystallized from solution. All six diOHBAs were categorized into distinctive groups according to the solid phases obtained when crystallized from selected solvents. A combined study using crystal structure and molecule electrostatic potential surface analysis, as well as an exploration of molecular association in solution using spectroscopic methods and molecular dynamics simulations were used to determine the possible mechanism of how the location of the phenolic hydroxyl groups affect the diversity of solid phases formed by the diOHBAs. The crystal structure analysis showed that classical carboxylic acid homodimers and ring-like hydrogen bond motifs consisting of six diOHBA molecules are prominently present in almost all analyzed crystal structures. Both experimental spectroscopic investigations and molecular dynamics simulations indicated that the extent of intramolecular bonding between carboxyl and hydroxyl groups in solution has the most significant impact on the solid phases formed by the diOHBAs. Additionally, the extent of hydrogen bonding with solvent molecules and the mean lifetime of solute–solvent associates formed by diOHBAs and 2-propanol were also investigated.

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