Results 11 to 20 of about 2,064,816 (279)

Quantum crystallographic charge density of urea [PDF]

, 2016
Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models.
Wall, Michael E.
core   +9 more sources

Chemical crystallography by serial femtosecond X-ray diffraction

Nature, 2022
Inorganic–organic hybrid materials represent a large share of newly reported structures, owing to their simple synthetic routes and customizable properties 1 .
Elyse A. Schriber, Daniel W. Paley, R. Bolotovsky, Daniel J. Rosenberg, R. Sierra, A. Aquila, D. Mendez, F. Poitevin, Johannes P. Blaschke, A. Bhowmick, Ryan P. Kelly, M. Hunter, Brandon Hayes, Derek C. Popple, M. Yeung, Carina Pareja‐Rivera, Carina Pareja-Rivera, Stella Lisova, K. Tono, M. Sugahara, S. Owada, T. Kuykendall, K. Yao, P. Schuck, Diego Solís-Ibarra, N. Sauter, A. Brewster, J. Hohman   +27 more
semanticscholar   +1 more source

Structure determination of GPCRs: cryo-EM compared with X-ray crystallography

Biochemical Society Transactions, 2021
G protein-coupled receptors (GPCRs) are the largest single family of cell surface receptors encoded by the human genome and they play pivotal roles in co-ordinating cellular systems throughout the human body, making them ideal drug targets.
J. García-Nafría, C. Tate
semanticscholar   +1 more source

(E)-1-(Benzo[d][1,3]dioxol-5-yl)-3-([2,2′-bithiophen]-5-yl)prop-2-en-1-one: crystal structure, UV–Vis analysis and theoretical studies of a new π-conjugated chalcone

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C18H12O3S2, synthesized by the Claisen–Schmidt condensation method, the essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethylenic bridge.
Ainizatul Husna Anizaim, Muhamad Fikri Zaini, Muhammad Adlan Laruna, Ibrahim Abdul Razak, Suhana Arshad   +4 more
doaj   +1 more source

Structural, Hirshfeld and DFT studies of conjugated D–π–A carbazole chalcone crystal

Acta Crystallographica Section E: Crystallographic Communications, 2020
A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-dihydro-8aH-carbazol-9-yl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen–Schmidt condensation reaction.
Muhamad Fikri Zaini, Ibrahim Abdul Razak, Wan Mohd Khairul, Suhana Arshad   +3 more
doaj   +1 more source

Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-1-(4-bromophenyl)-3-(3-fluorophenyl)prop-2-en-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2019
The asymmetric unit of the title halogenated chalcone derivative, C15H10BrFO, contains two independent molecules, both adopting an s-cis configuration with respect to the C=O and C=C bonds. In the crystal, centrosymmetrically related molecules are linked
Muhamad Fikri Zaini, Ibrahim Abdul Razak, Mohamad Zahid Anis, Suhana Arshad   +3 more
doaj   +1 more source

Near IR luminescent rare earth 3,4,5,6-tetrafluoro-2-nitrophenoxide complexes: Synthesis, X-ray crystallography and spectroscopy [PDF]

, 2008
NOTICE: this is the author’s version of a work that was accepted for publication in Near IR luminescent rare earth 3,4,5,6-tetrafluoro-2-nitrophenoxide complexes: Synthesis, X-ray crystallography and spectroscopy.
Abrahams, I, Gillin, WP, Motevalli, M, Tan, RHC, Wyatt, PB, Zheng, YX   +5 more
core   +1 more source

Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography

Nature Communications, 2020
The COVID-19 disease caused by the SARS-CoV-2 coronavirus has become a pandemic health crisis. An attractive target for antiviral inhibitors is the main protease 3CL Mpro due to its essential role in processing the polyproteins translated from viral RNA.
D. Kneller, G. Phillips, Hugh M. O’Neill, R. Jedrzejczak, L. Stols, P. Langan, A. Joachimiak, L. Coates, A. Kovalevsky   +8 more
semanticscholar   +1 more source

Molecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compounds, C24H18O2 and C24H17FO2, were synthesized using the Claisen–Schmidt condensation method and characterized by UV–Vis spectroscopy. Weak intermolecular C—H...O, C—H...π and π–π hydrogen-bonding interactions help to stabilize the crystal
Dian Alwani Zainuri, Ibrahim Abdul Razak, Suhana Arshad   +2 more
doaj   +1 more source

Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones

Acta Crystallographica Section E: Crystallographic Communications, 2018
The structures of two new anthracenyl chalcones, namely (E)-1-(anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one, C23H15NO3, and (E)-1-(anthracen-9-yl)-3-(4-iodophenyl)prop-2-en-1-one, C23H15IO are reported.
Dian Alwani Zainuri, Ibrahim Abdul Razak, Suhana Arshad   +2 more
doaj   +1 more source