Results 21 to 30 of about 25,512,948 (240)

Hydrogen bonding framework in imidazole derivatives: Crystal structure and Hirshfeld surface analysis [PDF]

, 2020
A series of imidazole derivatives (1-3) were synthesized with three component reaction among benzil, ammonium acetate and formaldehyde/aromatic aldehyde at 110 °C without a catalyst and solvent.
Tewari, Ashish Kumar, Kumar, Ranjeet, Singh, Praveen   +2 more
core   +1 more source

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals [PDF]

Journal of Applied Crystallography, 2021
CrystalExplorer is a native cross-platform program supported on Windows, MacOS and Linux with the primary function of visualization and investigation of molecular crystal structures, especially through the decorated Hirshfeld surface and its corresponding two-dimensional fingerprint, and through the visualization of void spaces in ...
Peter R. Spackman, Michael J. Turner, Joshua J. McKinnon, Stephen K. Wolff, Daniel J. Grimwood, Dylan Jayatilaka, Mark A. Spackman   +6 more
openaire   +2 more sources

(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

Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study [PDF]

Journal of the Iranian Chemical Society, 2021
In this work we report structural and computational studies of favipiravir, which is now used as a drug for COVID-19 treatment. The molecule is completely flat and stabilized by an intramolecular O–H···O hydrogen bond, yielding a six-membered pseudo-aromatic ring.
Maria G. Babashkina, Antonio Frontera, Alexander V. Kertman, Yasemin Saygideger, Swaminathan Murugavel, Damir A. Safin   +5 more
openaire   +2 more sources

Surface profile prediction and analysis applied to turning process [PDF]

, 2008
An approach for the prediction of surface profile in turning process using Radial Basis Function (RBF) neural networks is presented. The input parameters of the RBF networks are cutting speed, depth of cut and feed rate.
LU, Chen, COSTES, Jean-Philippe
core   +1 more source

Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo [b][1, 4] Diazepine Derivatives

, 2023
The DFT computational studies, crystal structures and Hirshfeld surface analysis of (E)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepine (1) and (E)-4-(2-(2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (2) have ...
Madanhire, T, Lobb, Kevin A, Odame, Felix, Hosten, Eric C   +3 more
core   +1 more source

Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes – Hirshfeld surface analysis and melting point correlation [PDF]

, 2012
The crystal structures of an array of 2-R,4-oxo-[1,3-b]-naphthodioxanes (R = H, Me, Et, i-Pr, n-Bu, CCl3, i-propylideneglyceral) have been determined at 100 K, together with a more limited series of the isomeric 2-R,4-oxo-[1,3-a]-naphthodioxanes (R = Et,
Spackman, Mark A., White, Allan H., Dean, Pamela M., Skelton, Brian W., Allan H. White, Pamela M. Dean, Brian W. Skelton, Simon Grabowsky, Mark A. Spackman, Grabowsky, Simon, Alexandre N. Sobolev, Sobolev, Alexandre N.   +11 more
core   +1 more source

6-Methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
The title coumarin derivative, C20H14N2O3, displays intramolecular N—H...O and weak C—H...O hydrogen bonds, which probably contribute to the approximate planarity of the molecule [dihedral angle between the coumarin and quinoline ring systems = 6.08 (6)°]
Lígia R. Gomes, John Nicolson Low, André Fonseca, Maria João Matos, Fernanda Borges   +4 more
doaj   +1 more source

Methyl 5-chloro-4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate: structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C10H8ClNO5S, which has potential analgesic activity, crystallizes in space group P21/n. The benzothiazine ring system adopts an intermediate form between sofa and twist-boat conformations.
Svitlana V. Shishkina, Lidiya A. Petrushova, Kateryna O. Burian, Andrii I. Fedosov, Igor V. Ukrainets   +4 more
doaj   +1 more source

(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