Results 31 to 40 of about 6,682,702 (328)

Synthesis, Characterization, Crystal Structures, and Supramolecular Assembly of Copper Complexes Derived from Nitroterephthalic Acid along with Hirshfeld Surface Analysis and Quantum Chemical Studies

ACS Omega, 2023
Two new Cu(II) carboxylate complexes, Cu-NTA and Cu-DNTA, were prepared by treating 2-nitroterephthalic acid with CuSO4·5H2O at room temperature. The synthesized complexes were characterized by elemental (CHN), FT-IR, and thermogravimetric analysis.
Seadat Suliddin Hasanova, Emina Agil Yolchueva, Aliyeva Qudrat Mashadi, S. Muhammad, Muhammad Ashfaq, Movsumov Elman Muhammed, K. Munawar, M. Tahir, A. Al-sehemi, S. S. Alarfaji   +9 more
semanticscholar   +1 more source

4-[(Benzylamino)carbonyl]-1-methylpyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2022
The hemihydrate of 4-[(benzylamino)carbonyl]-1-methylpyridinium bromide, C14H15N2O+·Br−·0.5H2O, was studied by single-crystal and powder X-ray diffraction methods.
Vitalii V. Rudiuk, Anna M. Shaposhnik, Vyacheslav M. Baumer, Igor A. Levandovskiy, Svitlana V. Shishkina   +4 more
doaj   +1 more source

l-Isoleucine-Schiff Base Copper(II) Coordination Polymers: Crystal Structure, Spectroscopic, Hirshfeld Surface, and DFT Analyses

ACS Omega, 2023
A new copper(II) coordination polymer was synthesized from the l-isoleucine-Schiff base and characterized by elemental analysis, Fourier transform infrared (FT-IR) spectroscopy, ultraviolet–visible (UV–vis) spectroscopy, single-crystal X-ray diffraction (
Iván F Chavez-Urias, L. E. López-González, Damian F Plascencia-Martínez, Juventino J. García, M. Flores‐Álamo, Rocío Sugich-Miranda, Felipe Medrano, L. A. Picos-Corrales, Karla-Alejandra López-Gastélum, E. Velázquez-Contreras, F. Rocha-Alonzo   +10 more
semanticscholar   +1 more source

5,5-Dichloro-6-hydroxydihydropyrimidine-2,4(1H,3H)-dione: molecular and crystal structure, Hirshfeld surface analysis and the new route for synthesis with Mg(ReO4)2 as a new catalyst

Acta Crystallographica Section E: Crystallographic Communications, 2020
The molecular and crystal structures of the title compound, C4H4Cl2N2O3, were investigated by single-crystal X-ray diffraction and a Hirshfeld surface analysis.
Anton P. Novikov, Sergey N. Ryagin, Mikhail S. Grigoriev, Alexey V. Safonov, Konstantin E. German   +4 more
doaj   +1 more source

Crystal Structure, Hirshfeld Surface Analysis, and Biological Activities of Schiff-Base Derivatives of 4-Aminoantipyrine

ACS Omega, 2023
Eight Schiff bases, synthesized by the reaction of 4-aminoantipyrine with different cinnamaldehydes, were studied in the solid state by using vibrational spectroscopy (IR) and X-ray diffraction techniques.
Esteban Aguilar-Llanos, Saskya E. Carrera-Pacheco, Rebeca González-Pastor, Johana Zúñiga-Miranda, Cristina Rodríguez-Pólit, Arianna Mayorga-Ramos, Oscar Carrillo-Naranjo, Linda P. Guamán, J. C. Romero-Benavides, Carlos Cevallos-Morillo, G. Echeverría, O. Piro, Christian D. Alcívar-León, Jorge Heredia-Moya   +13 more
semanticscholar   +1 more source

Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title quinoline derivative, C14H14ClNO3, there is an intramolecular C—H...O hydrogen bond forming an S(6) graph-set motif. The molecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with ...
Younos Bouzian, Khalid Karrouchi, El Hassane Anouar, Rachid Bouhfid, Suhana Arshad, El Mokhtar Essassi   +5 more
doaj   +1 more source

(3aS,4R,5R,6S,7aR)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2021
The asymmetric unit of the title compound, C15H12Br2F3NO2, consists of two crystallographically independent molecules. In both molecules, the pyrrolidine and tetrahydrofuran rings adopt an envelope conformation.
Dmitriy F. Mertsalov, Kseniia A. Alekseeva, Magrycheva S. Daria, Maxim E. Cheshigin, Sevim Türktekin Çelikesir, Mehmet Akkurt, Mikhail S. Grigoriev, Sixberth Mlowe   +7 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

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 structures, Hirshfeld atom refinements and Hirshfeld surface analyses of tris(4,5-dihydrofuran-2-yl)methylsilane and tris(4,5-dihydrofuran-2-yl)phenylsilane

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compounds, C13H18O3Si (1) and C18H20O3Si (2), represent functionalizable dihydrofuranylsilanes, which permit substitution by a variety of nucleophiles.
Anna Krupp, Eva Rebecca Barth, Rana Seymen, Carsten Strohmann   +3 more
doaj   +1 more source