Results 61 to 70 of about 19,109 (207)

Structural characterization and Hirshfeld surface analysis of a CoII complex with imidazo[1,2-a]pyridine

Acta Crystallographica Section E: Crystallographic Communications, 2018
A new mononuclear tetrahedral CoII complex, dichloridobis(imidazo[1,2-a]pyridine-κN1)cobalt(II), [CoCl2(C7H6N2)2], has been synthesized using a bioactive imidazopyridine ligand.
Saikat Kumar Seth
doaj   +1 more source

Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinoline N-oxide dihydrate [PDF]

, 2013
In the crystal structure of 6-methoxyquinoline N-oxide dihydrate, C10H9NO2 center dot 2H(2)O, (I), the presence of two-dimensional water networks is analysed.
Hernandez, Geraldine, Kennedy, Alan, Moreno-Fuquen, Rodolfo, Morrison, Catriona A.   +3 more
core   +1 more source

Synthesis, crystal structure and Hirshfeld surface analysis of aqua(3-methoxycinnamato-κO)bis(1,10-phenanthroline-κ² N,N′)cobalt(II) nitrate [PDF]

, 2022
Asma Lehleh, Mehdi Boutebdja, Chahrazed Beghidja, Adel Beghidja   +3 more
openalex   +1 more source

Halogen‐Bond Coupled Halogenated‐π‐Conjugation Enables Giant Birefringence in Hydrogen‐Bonded Organic Frameworks

Advanced Science, EarlyView.
The perfect crystal packing achieved via the halogen‐bond (XB) coupled halogenated‐π‐conjugation strategy effectively induces an ultrahigh birefringence (Δn = 0.97), which exhibits promising potential in polarization control and phase modulation.
Miao‐Bin Xu, Yun‐Xia Hu, Ming‐Chang Wang, Jia‐Jia Li, Jia‐Min Lian, Jin Chen, Ke‐Zhao Du   +6 more
wiley   +1 more source

Elucidation of molecular structure and electronic properties of efavirenz monomer and dimer using DFT and Hirshfeld surface analysis

Discover Applied Sciences
Efavirenz, an antiviral medication for HIV, is known for its significant binding to inhibit HIV-1 reverse transcriptase. In this study, we highlighted the structural and electronic properties of both the monomer and dimer through computational ...
Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi   +2 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

The effect of chalcogen substitution on the structure and spectroscopy of 4,7-dimethyl-2: H -chromen-2-one/thione analogues [PDF]

, 2017
4,7-Dimethyl-2H-chromen-2-one (1) and its novel sulfur analogue 4,7-dimethyl-2H-chromen-2-thione (2) were synthesized and fully characterized by spectroscopic methods and mass spectrometry. The crystal structure of compound 2 has been determined by X-ray
Delgado Espinosa, Zuly Yuliana, Echeverría, Gustavo Alberto, Erben, Mauricio Federico, Mahmood, Shamsul, Piro, Oscar Enrique, Saeed, Aamer   +5 more
core   +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 and Hirshfeld surface analysis of (2E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one [PDF]

, 2023
Mehmet Akkurt, Farid N. Naghiyev, Victor N. Khrustalev, Kh. A. Asadov, Ali N. Khalilov, Ajaya Bhattarai, I. G. Mamedov   +6 more
openalex   +1 more source

Crystal Structures and Intermolecular Interactions in α$\alpha$‐ and β$\beta$‐phosgene

Angewandte Chemie, Volume 138, Issue 2, 9 January 2026.
Despite its notorious reputation as a war gas, phosgene (COCl2${\rm COCl}_2$) is one of the most important intermediate chemicals in industry. In this study, we present the crystal structures of two phosgene polymorphs as deduced from powder neutron diffraction and show which intermolecular interactions stabilise the different modifications.
Sven Ringelband, Jonathan Pfeiffer, A. Dominic Fortes, Christopher M. Howard, Stewart F. Parker, Antti J. Karttunen, Frank Tambornino   +6 more
wiley   +2 more sources