Results 51 to 60 of about 6,682,702 (328)

Crystal structure and Hirshfeld surface analysis of pulcherrin J

Acta Crystallographica Section E Crystallographic Communications, 2017
The title compound, C29H36O4[systematic name (4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl cinnamate], a natural diterpene known as pulcherrin J, was isolated from stem barks of medicinally importantCaesalpinia pulcherrima(L.). The crystal structure of pulcherrin J shows
J Bodunde Owolabi, J Bodunde Owolabi, Sammer Yousuf, K. Osahon Ogbeide, M. Iqbal Choudhary, Abiodun Falodun, Mujeeb-Ur-Rehman   +6 more
openaire   +3 more sources

Crystal structure and Hirshfeld surface analysis of 3-cyanophenylboronic acid [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2018
In the title compound, C7H6BNO2, the mean plane of the –B(OH)2 group is twisted by 21.28 (6)° relative to the cyanophenyl ring mean plane. In the crystal, molecules are linked by O—H...O and O—H...N hydrogen bonds, forming chains propagating along the [101] direction.
R. Zárraga Nuñez, Herbert Höpfl, José J. Campos-Gaxiola, G. González-García, A.J. Cárdenas-Valenzuela, Adriana Cruz-Enríquez   +5 more
openaire   +4 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

Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2H)-one

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar.
Said Daoui, Emine Berrin Çınar, Fouad El Kalai, Rafik Saddik, Necmi Dege, Khalid Karrouchi, Noureddine Benchat   +6 more
doaj   +1 more source

Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence [PDF]

, 2013
Fluorite CeO2 doped with group IV elements is studied within the density functional theory (DFT) and DFT + U framework. Concentration-dependent formation energies are calculated for Ce(1-x)Z(x)O(2) (Z = C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with 0
Bultinck, Patrick, Cottenier, Stefaan, Van Driessche, Isabel, Van Speybroeck, Veronique, Vanpoucke, Danny   +4 more
core   +3 more sources

Racemic cis-bis[bis(pyrimidin-2-yl)amine-κN]bis(dicyanamido-κN 1)iron(II) dihydrate: synthesis, crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2023
The solvothermal synthesis, crystal structure and Hirshfeld surface analysis of a new iron(II) complex containing dicyanamido and di(pyrimidin-2-yl)amine ligands are ...
Yaakoub Saadallah, Zouaoui Setifi, C. Jelsch, F. Setifi, Mohammed Hadi Al–Douh, Achouak Satour, C. Glidewell   +6 more
semanticscholar   +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   +4 more sources

Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation [PDF]

, 2015
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA).
Juaristi, J. Iñaki, Meyer, Jörg, Reuter, Karsten, Rittmeyer, Simon P.   +3 more
core   +4 more sources

Layer Antiferromagnetic State in Bilayer Graphene : A First-Principle Investigation [PDF]

, 2012
The ground state of bilayer graphene is investigated by the density functional calculations with local spin density approximation. We find a ground state with layer antiferromagnetic ordering, which has been suggested by former studies based on ...
Gao, Jin-Hua, Wang, Hao, Wang, Yong, Zhang, Fu-Chun   +3 more
core   +2 more sources

Structural Analysis and Reactivity Insights of (E)-Bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy) Furan-2(5H)-one: A Combined Approach Using Single-Crystal X-ray Diffraction, Hirshfeld Surface Analysis, and Conceptual Density Fun

Crystals, 2023
This study presents a comprehensive exploration of the structure–reactivity relationship of (E)-3-bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy)furan-2(5H)-one.
A. Bakheit, Mohamed W. Attwa, A. Kadi, H. Alkahtani   +3 more
semanticscholar   +1 more source