Results 41 to 50 of about 25,512,948 (240)

2-[(4-Chlorophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C15H13ClO2S, comprises (4-chlorophenyl)sulfanyl, benzaldehyde and methoxy residues linked at a chiral methine-C atom (the crystal is racemic).
Ignez Caracelli, Julio Zukerman-Schpector, Henrique J. Traesel, Paulo R. Olivato, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Synthesis, Structure and Hirshfeld Surface Analysis of Phosphine–Imidazolium Salt

, 2020
In the field of homogeneous catalysis, particularly in anti-Markovnikov hydration, sterically demanding phosphine ligand has found to be very effective. Here we report the crystal structure of a phosphine-imidazolium salt which crystallized in monoclinic
Violeta Jevtovic, Alexey Smarun, Rakesh Ganguly   +2 more
core   +1 more source

A predictive surface profile model for turning based on spectral analysis [PDF]

, 2013
This article presents a predictive approach of surface topography based on the FFT analysis of surface profiles. From a set of experimental machining tests, the parameters investigated are: feed per revolution, insert nose radius, depth of cut and ...
COSTES, Jean-Philippe
core   +1 more source

Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2020
The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 − (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O—H...O hydrogen bonds into chains running parallel to [100].
Nutcha Ponjan, Purita Aroonchat, Kittipong Chainok   +2 more
openaire   +3 more sources

N-(6-Methoxypyridin-2-yl)-1-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C16H15N5O2, adopts the shape of the letter L with the dihedral angle between the outer pyridyl rings being 78.37 (5)°; the dihedral angles between the central pyrazolyl ring (r.m.s.
Vivek C. Ramani, Rina D. Shah, Mukesh M. Jotani, Edward R. T. Tiekink   +3 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 7,7-dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-1H-benzo[f]isoindole-1,5(2H)-dione

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C20H23NO2, was obtained via the reaction of N-allyl-N-phenylacrylamide with 3-iodocyclohex-2-en-1-one using PdCl2(PPh3)2 as a catalyst. The compound crystallizes in the monoclinic space group P21/c. The fused-ring system is not planar
Dong Cheng, Xinlei Gao, Jiating Huang, Xiang-Zhen Meng   +3 more
doaj   +1 more source

3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title isoaltholactone derivative, C13H13NO3, has an NH group in place of the ether-O atom in the five-membered ring of the natural product. The five-membered ring is twisted about the N—C bond linking it to the six-membered ring, which has a half ...
Julio Zukerman-Schpector, Angélica V. Moro, Marcelo R. dos Santos, Carlos Roque D. Correia, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dibromo-1-(2-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene

Acta Crystallographica Section E: Crystallographic Communications, 2022
In the title compound, C14H8Br2FN3O2, the nitro-substituted benzene ring and the 4-fluorophenyl ring form a dihedral angle of 65.73 (7)°. In the crystal, molecules are linked into chains by C—H...O hydrogen bonds running parallel to the c-axis direction.
Sevim Türktekin Çelikesir, Mehmet Akkurt, Namiq Q. Shikhaliyev, Naila A. Mammadova, Gulnar T. Suleymanova, Victor N. Khrustalev, Ajaya Bhattarai   +6 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   +1 more source

A new pseudopolymorph of berberine chloride: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E Crystallographic Communications, 2022
A new pseudopolymorph of berberine, 9,10-dimethoxy-5,6-dihydro-2H-7λ5-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ylium chloride methanol monosolvate, C20H18NO4 +·Cl−·CH3OH, was obtained during co-crystallization of berberine chloride with malonic acid from methanol.
Tatiana Kornilova, Viktor Glebov, Raúl Castañeda, Tatiana V. Timofeeva   +3 more
openaire   +3 more sources