ChemInform Abstract: Conformations of Cyclic Heptapeptides: Crystal Structure and Computational Studies of Evolidine

ChemInform ◽  
2010 ◽  
Vol 22 (36) ◽  
pp. no-no
Author(s):  
D. S. EGGLESTON ◽  
P. W. BAURES ◽  
C. E. PEISHOFF ◽  
K. D. KOPPLE
Keyword(s):  
Crystal Structure ◽  
Computational Studies

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

Conformations of cyclic heptapeptides: crystal structure and computational studies of evolidine

1991 ◽  
Vol 113 (12) ◽  
pp. 4410-4416 ◽  
Author(s):  
Drake S. Eggleston ◽  
Paul W. Baures ◽  
Catherine E. Peishoff ◽  
Kenneth D. Kopple
Keyword(s):  
Crystal Structure ◽  
Computational Studies

scholarly journals Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one

2016 ◽  
Vol 72 (12) ◽  
pp. 1852-1855
Author(s):  
Yavuz Köysal ◽  
Hakan Bülbül ◽  
İlhan Özer İlhan ◽  
Nazenin Akın ◽  
Necmi Dege
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal Packing ◽  
Theoretical Calculations ◽  
Ring System ◽  
Computational Studies ◽  
System A ◽  
Compound C ◽  
Phenyl Rings ◽  
Π Stacking Interaction

In the molecular structure of the title compound, C23H14N4O7, the furan, dinitrophenyl and phenyl rings are almost in the same plane (r.m.s. deviation = 0.127 Å), with the benzoyl ring inclined by a dihedral angle of 56.4 (1)° to the three-ring system. A bifurcated intramolecular N—H...(O,O) hydrogen bond is present. In the crystal, adjacent molecules are linked by C—H...O hydrogen bonds into chains parallel to [001]. A π–π stacking interaction between the benzoyl and dinitrophenyl moieties contributes to the crystal packing. Theoretical calculations using DFT(B3YLP) methods were used to confirm the molecular structure.

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.

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