Results 21 to 30 of about 26,745,674 (243)

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 ...
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

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.
Babashkina, Maria G., Frontera, Antonio, Kertman, Alexander V., Saygideger, Yasemin, Murugavel, Swaminathan, Safin, Damir A.   +5 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

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

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

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

(E)-1-(2,6-Dichlorophenyl)-2-(3-nitrobenzylidene)hydrazine: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The stabilized conformation of the title compound, C13H9Cl2N3O2, is similar to that of the isomeric compound (E)-1-(2,6-dichlorophenyl)-2-(2-nitrobenzylidene)hydrazine.
Zeliha Atioğlu, Mehmet Akkurt, Namiq Q. Shikhaliyev, Gulnar T. Suleymanova, Gulnare V. Babayeva, Nurana V. Gurbanova, Gunay Z. Mammadova, Sixberth Mlowe   +7 more
doaj   +1 more source

Crystal structure, Hirshfeld surface analysis and computational studies of (E)-2,2-dimethyl-4-styryl-2,3-dihydro-1H-benzo[b][1,4]diazepine [PDF]

, 2023
The crystal structure, Hirshfeld surface analysis, and computational studies of (E)-2,2-dimethyl-4-styryl-2,3-dihydro-1H-benzo[b][1,4]diazepine have been presented. The compound crystallized in the monoclinic space group P21/c with 8 molecules in it unit
Madanhire, T., Odame, F., Hosten, E., Lobb, K.   +3 more
core   +2 more sources