A “Lithium-Bonded” Cyclopropyl Edge:  The X-ray Crystal Structure of [Li−O−C(Me)−(c-CHCH2CH2)2]6and Computational Studies

1996 ◽  
Vol 118 (48) ◽  
pp. 12183-12189 ◽  
Author(s):  
Bernd Goldfuss ◽  
Paul von Ragué Schleyer ◽  
Frank Hampel
Keyword(s):  
Crystal Structure ◽  
Computational Studies ◽  
X Ray

X-ray Crystal Structure of Thorium Tetrahydroborate, Th(BH4)4, and Computational Studies of An(BH4)4 (An = Th, U)

2021 ◽  
Author(s):  
Andrew C. Dunbar ◽  
Joseph C. Wright ◽  
Daniel J. Grant ◽  
Gregory S. Girolami
Keyword(s):  
Crystal Structure ◽  
Computational Studies ◽  
X Ray

Crystallographic and computational studies of a new organoarsenate compound: o-anisidinium dihydroarsenate

2019 ◽  
Vol 75 (2) ◽  
pp. 128-134
Author(s):  
Ali Harchani ◽  
Damian Trzybiński ◽  
Sylwia Pawlędzio ◽  
Krzysztof Woźniak ◽  
Amor Haddad
Keyword(s):  
Crystal Structure ◽  
Solution Method ◽  
Theoretical Calculations ◽  
Hirshfeld Surface ◽  
Computational Studies ◽  
Supramolecular Architecture ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray ◽  
Electrophilic Reactivity

The crystal structure and the results of theoretical calculations for the new organoarsenate salt o-anisidinium dihydroarsenate (systematic name: 2-methoxyanilinium dihydrogen arsenate), C7H10NO+·H2AsO4 −, are reported. The salt, crystallizing in the triclinic space group P\overline{1}, was synthesized using a solution method and was characterized by single-crystal X-ray diffraction analysis. It possesses a layered supramolecular architecture in the crystal. The intermolecular interactions were studied using Hirshfeld surface analysis which confirmed that hydrogen bonds and H...H contacts play dominant roles in the crystal structure of the investigated system. An analysis of the electronic structure and molecular modelling using charge distribution confirms the good electrophilic reactivity of the title compound.

scholarly journals Corrigendum to

2022 ◽  
pp. 132424
Author(s):  
Amel Marir ◽  
Toma Nardjes Mouas ◽  
Barkahem Anak ◽  
Erwann Jeanneau ◽  
Amel Djedouani ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Antibacterial Activity ◽  
Computational Studies ◽  
X Ray

scholarly journals Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N-(1,3-Dioxoisoindolin-2yl)benzamide

2015 ◽  
Vol 2015 ◽  
pp. 1-6
Author(s):  
Hakan Bülbül ◽  
Yavuz Köysal ◽  
Necmi Dege ◽  
Sümeyye Gümüş ◽  
Erbil Ağar
Keyword(s):  
Crystal Structure ◽  
Ir Spectroscopy ◽  
Hydrogen Bonds ◽  
Theoretical Calculations ◽  
Sem Analysis ◽  
Monoclinic Space Group ◽  
Computational Studies ◽  
X Ray Diffraction ◽  
Ethanolic Solution ◽  
X Ray

The compound N-(1,3-dioxoisoindolin-2yl)benzamide, C15H10N2O3, was prepared by the heating of an ethanolic solution of 2-hydroxy-1H-isoindole-1,3(2H)-dione and 4-chloroaniline. The product was characterised using a combination of IR spectroscopy, SEM, and single crystal X-ray diffraction techniques. In addition to the experimental analysis, theoretical calculations were used to investigate the crystal structure in order to compare experimental and theoretical values. The X-ray diffraction analysis shows that the compound crystallises in the monoclinic space group P21/c with the geometric parameters of a=13.5324(11) Å, b=9.8982(8) Å, c=9.7080(8) Å, and β=95.425(6)°. The crystal structure is held together by a network of N-H⋯O hydrogen bonds involving the carboxamide group.

scholarly journals Cobalt(II), Nickel(II) and Zinc(II) complexes based on DHA: Synthesis, X-ray crystal structure, antibacterial activity and DFT computational studies

2020 ◽  
Vol 1217 ◽  
pp. 128353 ◽  
Author(s):  
Amel Marir ◽  
Toma Nardjes Mouas ◽  
Barkahem Anak ◽  
Erwann Jeanneau ◽  
Amel Djedouani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Antibacterial Activity ◽  
Computational Studies ◽  
X Ray

scholarly journals Genuine open form of the pentameric ligand-gated ion channel GLIC

2015 ◽  
Vol 71 (3) ◽  
pp. 454-460 ◽  
Author(s):  
Zaineb Fourati ◽  
Ludovic Sauguet ◽  
Marc Delarue
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Conformational Changes ◽  
Computational Studies ◽  
Potential Influence ◽  
X Ray ◽  
Correct Assignment ◽  
High Resolution Structure ◽  
Fast Chemical ◽  
Resolution Structure

Pentameric ligand-gated ion channels (pLGICs) mediate fast chemical neurotransmission of nerve signalling in the central and peripheral nervous systems. GLIC is a bacterial homologue of eukaryotic pLGIC, the X-ray structure of which has been determined in three different conformations. GLIC is thus widely used as a model to study the activation and the allosteric transition of this family of receptors. The recently solved high-resolution structure of GLIC (2.4 Å resolution) in the active state revealed two bound acetate molecules in the extracellular domain (ECD). Here, it is shown that these two acetates exactly overlap with known sites of pharmacological importance in pLGICs, and their potential influence on the structure of the open state is studied in detail. Firstly, experimental evidence is presented for the correct assignment of these acetate molecules by using the anomalous dispersion signal of bromoacetate. Secondly, the crystal structure of GLIC in the absence of acetate was solved and it is shown that acetate binding induces local conformational changes that occur in strategic sites of the ECD. It is expected that this acetate-free structure will be useful in future computational studies of the gating transition in GLIC and other pLGICs.

Sign in / Sign up

Export Citation Format

Share Document