Results 21 to 30 of about 5,798 (170)

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

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

(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 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

(E)-5-(4-Chlorobenzylidene)-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one: crystal structure and Hirshfeld surface analysis

IUCrData, 2021
In the title compound, C20H15ClN2O, the non-aromatic six-membered ring adopts a distorted envelope conformation with methylene-C atom nearest to the five-membered ring being the flap atom.
C. Selva Meenatchi, S. Athimoolam, J. Suresh, S. Raja Rubina, R. Ranjith Kumar, S. R. Bhandari   +5 more
doaj   +1 more source

Bis(2-methylpyridinium) tetrachloridocuprate(II): synthesis, structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2021
The title compound, (C6H8N)2[CuCl4], crystallizes in the monoclinic space group I2/c. The coordination around the copper atom is a distorted tetrahedron. The 2-methylpyridinium ion (C6H8N+) interacts with the tetrachlorocuprate anion through N—H...Cl and C—H(phenyl)...Cl contacts, forming a hydrogen-bonded layer-like structure.
Tahir Mehmood, Rajesh S. Bhosale, J. Prakasha Reddy   +2 more
openaire   +3 more sources

Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohydrate at 100 K

Acta Crystallographica Section E: Crystallographic Communications, 2019
The title cassane-type diterpenoid known as pulcherrimin C, C34H36O8·H2O, systematic name 5,6-bis(benzoyloxy)-4a-hydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-4-carboxylic acid monohydrate, was isolated as a ...
Rajesh Kumar, K. Osahon Ogbeide, Mujeeb-Ur-Rehman, Bodunde Owolabi, Abiodun Falodun, M. Iqbal Choudhary, Sammer Yousuf   +6 more
doaj   +1 more source

Rationalising molecular crystal structures using Hirshfeld surfaces [PDF]

Acta Crystallographica Section A Foundations and Advances, 2014
Hirshfeld surface analysis [1] has very quickly become a routine tool for rationalising and visualising intermolecular interactions in crystals. The serendipitous discovery of an intriguing and novel way to identify the space `belonging' to a molecule in a crystal has led to the development of a suite of computational tools that facilitate a deeper ...
openaire   +1 more source

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

fac-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ2S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title compound, [Re(C3H6NS2)(C2H3N)(CO)3], features an octahedrally coordinated ReI atom within a C3NS2 donor set defined by three carbonyl ligands in a facial arrangement, an acetonitrile N atom and two S atoms derived from a symmetrically ...
Sang Loon Tan, See Mun Lee, Peter J. Heard, Nathan R. Halcovitch, Edward R. T. Tiekink   +4 more
doaj   +1 more source