X-ray studies of conformation: observation of conformational polymorphism of a glycoluril clip

CrystEngComm ◽  
2015 ◽  
Vol 17 (11) ◽  
pp. 2245-2249 ◽  
Author(s):  
Jungang Wang ◽  
Yang Gao ◽  
Jiachen Xiang ◽  
Miao Wang ◽  
Anxin Wu
Keyword(s):  
Molecular Modeling ◽  
Nmr Spectroscopy ◽  
Conformational Behavior ◽  
Conformational Polymorphism ◽  
X Ray ◽  
X Ray Crystallography

In this report, molecular modeling, X-ray crystallography and NMR spectroscopy were used to study the conformational behavior of a novel glycoluril based clip.

Structure elucidation of configurational isomers of nitrile-substituted spirocyclopropyloxindoles by NMR spectroscopy, molecular modeling, and X-ray crystallography

2015 ◽  
Vol 53 (12) ◽  
pp. 1061-1070 ◽  
Author(s):  
J. Benjamín García-Vázquez ◽  
Daphne E. González-Juárez ◽  
Martha S. Morales-Ríos ◽  
Oscar R. Suárez-Castillo ◽  
Yolanda Mora-Pérez
Keyword(s):  
Molecular Modeling ◽  
Nmr Spectroscopy ◽  
Structure Elucidation ◽  
X Ray ◽  
X Ray Crystallography

Synthesis and comparative study of three monomeric boronates by spectroscopic methods and X-ray crystallography

1998 ◽  
Vol 76 (10) ◽  
pp. 1352-1360 ◽  
Author(s):  
Herbert Höpfl ◽  
Mario Sánchez ◽  
Norberto Farfán ◽  
Victor Barba
Keyword(s):  
Molecular Modeling ◽  
Nmr Spectroscopy ◽  
Comparative Study ◽  
Phenylboronic Acid ◽  
Spectroscopic Methods ◽  
Ring Strain ◽  
X Ray ◽  
X Ray Crystallography ◽  
Boron Complexes ◽  
Macrocyclic Structure

Three boronates have been synthesized by reaction of tridentate azomethine ligands derived from salicylaldehyde with phenylboronic acid. The [5.4.0], [4.4.0], and [4.3.0]heterobicyclic structures obtained have been characterized by NMR spectroscopy and X-ray crystallography, whereby it could be proved that the [4.4.0]heterobicycle is the most stable one. Unexpectedly the salicylideneaminoethanol derivative does not lead to a macrocyclic structure, although molecular modeling reveals high ring strain for the monomeric product that is actually obtained.Key words: boronates, boron complexes, tridentate azomethine ligands, phenylboronic acid, X-ray crystallography.

Modulation of Toll-Like Receptor 4. Insights from X-Ray Crystallography and Molecular Modeling

2015 ◽  
Vol 14 (23) ◽  
pp. 2672-2683 ◽  
Author(s):  
Javier Klett ◽  
Jake Reeves ◽  
Nils Oberhauser ◽  
Lucia Perez-Regidor ◽  
Sonsoles Martin-Santamaria
Keyword(s):  
Molecular Modeling ◽  
Toll Like Receptor ◽  
Toll Like Receptor 4 ◽  
X Ray ◽  
X Ray Crystallography

[Zn(phen)2(CX3COO)]+, X = H orCl; Influence of X on the Coordination Mode of the Carboxylate Group (phen = 1,10-Phenanthroline)

2005 ◽  
Vol 60 (10) ◽  
pp. 1049-1053 ◽  
Author(s):  
Zeanab Talaei ◽  
Ali Morsali ◽  
Ali R. Mahjoub
Keyword(s):  
Nmr Spectroscopy ◽  
Elemental Analysis ◽  
Coordination Mode ◽  
Bidentate Ligand ◽  
Carboxylate Group ◽  
X Ray ◽  
X Ray Crystallography ◽  
H Nmr ◽  
Coordinate Geometry ◽  
C Nmr

Two new ZnII(phen)2 complexes with trichloroacetate and acetate anions, [Zn(phen)2(CCl3COO)- (H2O)](ClO4) and [Zn(phen)2(CH3COO)](ClO4), have been synthesized and characterized by elemental analysis, IR, 1H NMR, 13C NMR spectroscopy. The single crystal X-ray data of these compounds show the Zn atoms to have six-coordinate geometry. From IR spectra and X-ray crystallography it is established that the coordination of the COO− group is different for trichloroacetate and acetate. The former acts as a monodentate whereas the latter acts as a bidentate ligand.

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