Results 31 to 40 of about 1,164,097 (304)

Synthesis, crystal structure and Hirshfeld surface analysis of di-μ2-iodido-bis[(2,2′-biquinoline-κ2N,N′)copper(I)]

Acta Crystallographica Section E: Crystallographic Communications, 2023
The molecular and crystal structures of the title compound, [Cu2I2(C18H12N2)2], were examined by single-crystal X-ray diffraction and Hirshfeld surface analysis.
Ayalew W. Temesgen, Anton P. Novikov, Alexander G. Tskhovrebov, Ekaterina K. Kultyshkina, Tuan Anh Le   +4 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 5-hy-droxy-penta-nehydrazide. [PDF]

Acta Crystallogr E Crystallogr Commun
Carboxyhydrazides are widely used in medicinal chemistry because of their medicinal properties and many drugs have been developed containing this functional group. A suitable intermediate to obtain potential hydrazide drug candidates is the title compound 5-hydroxypentanehydrazide, C5H12N2O2 (1).
Justen GA, Carneiro Neto JS, Sousa Santana F, Leiriane Batistel Ribas M, Gomes da Silva de Paula F, Dario PP, Gonçalves Montes D'Oca M.   +6 more
europepmc   +4 more sources

Synthesis, crystal structure and Hirshfeld surface analysis of sulfamethoxazolium methyl-sulfate monohydrate. [PDF]

Acta Crystallogr E Crystallogr Commun
The molecular salt sulfamethoxazolium {or 4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilinium methyl sulfate monohydrate}, C10H12N3O3S+·CH3O4S−·H2O, was prepared by the reaction of sulfamethoxazole and H2SO4 in methanol and crystallized from methanol–ether–water. Protonation takes place at the nitrogen atom of the primary amino group. In the crystal, N—H..
Moroni AB, Bottoso T, Lionello DF, Vega DR, Kaufman TS, Calvo NL.   +5 more
europepmc   +5 more sources

Reply to 'Comment on "Extending Hirshfeld-I to bulk and periodic materials" ' [PDF]

, 2012
The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO$_3$ and La$_2$Ce$_2$O$_7$, using our previously presented method for calculating Hirshfeld-I charges in Solids [J.
Bultinck, P., Van Driessche, I., Vanpoucke, D. E. P.   +2 more
core   +3 more sources

Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes [PDF]

, 2017
Many population analysis methods are based on the precept that molecules should be built from fragments (typically atoms) that maximally resemble the isolated fragment.
Ayers, Paul W, Bultinck, Patrick, Heidar-Zadeh, Farnaz, Verstraelen, Toon, Vinogradov, Ivan, Vohringer-Martinez, Esteban   +5 more
core   +2 more sources

Crystal Structure and Hirshfeld Surface Analysis of Acetoacetanilide Based Reaction Products [PDF]

Molecules, 2020
We report an unprecedented multicomponent reaction of acetoacetanilide with malononitrile leading to a structurally novel bicyclic product (9) in a high yield. The structure has been confirmed by X-ray crystallography and comparative Hirshfeld surface analysis of 5-cyano-2-hydroxy-2-methyl-N-phenyl-4-(yridine-4-yl)-6-(thiophen-2-yl)-3,4-dihydro-2H ...
Farid N. Naghiyev, Jonathan Cisterna, Ali N. Khalilov, Abel M. Maharramov, Rizvan K. Askerov, Khammed A. Asadov, Ibrahim G. Mamedov, Khaver S. Salmanli, Alejandro Cárdenas, Ivan Brito   +9 more
openaire   +3 more sources

(E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C23H14ClFO, the enone moiety adopts an E conformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intramolecular C—H...F hydrogen bond generates an S(6) ring motif. In the crystal, molecules are
Amzar Ahlami Abdullah, Nur Hafiq Hanif Hassan, Suhana Arshad, Nuridayanti Che Khalib, Ibrahim Abdul Razak   +4 more
doaj   +1 more source

(E)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title hydrazine carbodithioate, C13H18N2OS2, is constructed about a central and almost planar C2N2S2 chromophore (r.m.s. deviation = 0.0263 Å); the terminal methoxybenzene group is close to coplanar with this plane [dihedral angle = 3.92 (11)°].
Aqilah Fasihah Rusli, Huey Chong Kwong, Karen A. Crouse, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone [PDF]

Journal of Chemical Research, 2019
The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface ...
Rumyana Yankova, Milen Dimov, Krasimira Dobreva, Albena Stoyanova   +3 more
openaire   +2 more sources

Assessment of atomic charge models for gas-phase computations on polypeptides [PDF]

, 2012
The concept of the atomic charge is extensively used to model the electrostatic properties of proteins. Atomic charges are not only the basis for the electrostatic energy term in biomolecular force fields but are also derived from quantum mechanical ...
De Proft, Frank, Geerlings, Paul, Pauwels, Ewald, Van Speybroeck, Veronique, Verstraelen, Toon, Waroquier, Michel   +5 more
core   +1 more source