Design and synthesis of benzylpyrazolyl coumarin derivatives via a four-component reaction in water: investigation of the weak interactions accumulating in the crystal structure of a signified compound

2012 ◽  
Vol 14 (10) ◽  
pp. 2691 ◽  
Author(s):  
Partha Pratim Ghosh ◽  
Gargi Pal ◽  
Sanjay Paul ◽  
Asish R. Das
Keyword(s):  
Crystal Structure ◽  
Weak Interactions ◽  
Coumarin Derivatives ◽  
Design And Synthesis ◽  
Reaction In Water

scholarly journals A Dendralenic C–H Acid

Synlett ◽  
2019 ◽  
Vol 30 (04) ◽  
pp. 433-436 ◽  
Author(s):  
Denis Höfler ◽  
Richard Goddard ◽  
Nils Nöthling ◽  
Benjamin List
Keyword(s):  
Crystal Structure ◽  
Acid Catalysis ◽  
Bronsted Acid ◽  
Brønsted Acid ◽  
Design And Synthesis ◽  
Brönsted Acid ◽  
Bronsted Acid Catalysis

The design and synthesis of a strong, dendralenic C–H acid is described. Crystal structure analyses confirm the proposed structure. Despite the moderate stability of our motif, an application to Brønsted acid catalysis has been explored.

Somersetite, Pb8O(OH)4(CO3)5, a new complex hydrocerussite-related mineral from the Mendip Hills, England

2018 ◽  
Vol 82 (5) ◽  
pp. 1211-1224 ◽  
Author(s):  
Oleg I. Siidra ◽  
Diana O. Nekrasova ◽  
Rick Turner ◽  
Anatoly N. Zaitsev ◽  
Nikita V. Chukanov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Infrared Spectrum ◽  
Weak Interactions ◽  
New Mineral ◽  
Single Crystal Xrd ◽  
X Ray Diffraction ◽  
Electron Pairs ◽  
Xrd Pattern ◽  
X Ray ◽  
Simplified Formula

ABSTRACTThe new mineral somersetite, has been found at Torr Works (‘Merehead quarry’) in Somerset, England, United Kingdom. Somersetite is green or white (typically it is similar visually to hydrocerussite-like minerals but with a mint-green tint), forms plates and subhedral grains up to 5 mm across and up to 2 mm thick. In bi-coloured crystals it forms very thin intergrowths with plumbonacrite. The empirical formula of somersetite is Pb8.00C5.00H4.00O20. The simplified formula is Pb8O(OH)4(CO3)5, which requires: PbO = 87.46, CO2 = 10.78, H2O = 1.76, total 100.00 wt.%.The infrared spectrum of somersetite is similar to that of plumbonacrite and, to a lesser degree, hydrocerussite. Somersetite is hexagonal, P63/mmc, a = 5.2427(7), c = 40.624(6) Å, V = 967.0(3) Å3 and Z = 2. The eight strongest reflections of the powder X-ray diffraction (XRD) pattern [d,Å(I)(hkl)] are: 4.308(33)(103), 4.148(25)(104), 3.581(40)(107), 3.390(100)(108), 3.206(55)(109), 2.625(78)(110), 2.544(98)(0.0.16) and 2.119(27)(1.0.17). The crystal structure was solved from single-crystal XRD data giving R1 = 0.031. The structure of somersetite is unique and consists of the alternation of the electroneutral plumbonacrite-type [Pb5O(OH)2(CO3)3]0 and hydrocerussite-type [Pb3(OH)2(CO3)2]0 blocks separated by stereochemically active lone electron pairs on Pb2+. There are two blocks of each type per unit cell in the structure, which corresponds to the formula [Pb5O(OH)2(CO3)3][Pb3(OH)2(CO3)2] or Pb8O(OH)4(CO3)5 in a simplified representation. The 2D blocks are held together by weak Pb–O bonds and weak interactions between lone pairs.

scholarly journals Symmetrical Noncovalent Interactions Br···Br Observed in Crystal Structure of Exotic Primary Peroxide

Symmetry ◽  
2020 ◽  
Vol 12 (4) ◽  
pp. 637 ◽  
Author(s):  
Dmitrii S. Bolotin ◽  
Mikhail V. Il’in ◽  
Vitalii V. Suslonov ◽  
Alexander S. Novikov
Keyword(s):  
Crystal Structure ◽  
Quantum Theory ◽  
Solid State ◽  
Single Crystal ◽  
Quantum Chemical ◽  
Driving Forces ◽  
Weak Interactions ◽  
Noncovalent Interactions ◽  
Type I ◽  
Single Crystal Xrd

4-Bromobenzamidrazone reacts with cyclopentanone giving 3-(4-bromophenyl)-5-(4-peroxobutyl)-1,2,4-triazole, which precipitated as pale-yellow crystals during the reaction. The intermolecular noncovalent interactions Br···Br in the single-crystal XRD structure of the peroxo compound were studied theoretically using quantum chemical calculations (ωB97XD/x2c-TZVPPall) and quantum theory of atoms in molecules (QTAIM) analysis. These attractive intermolecular noncovalent interactions Br···Br is type I halogen···halogen contacts and their estimated energy is 2.2–2.5 kcal/mol. These weak interactions are suggested to be one of the driving forces (albeit surely not the main one) for crystallization of the peroxo compound during the reaction and thus its stabilization in the solid state.

scholarly journals Design and Synthesis of N-phenyl Phthalimides as Potent Protoporphyrinogen Oxidase Inhibitors

Molecules ◽  
2019 ◽  
Vol 24 (23) ◽  
pp. 4363
Author(s):  
Wei Gao ◽  
Xiaotian Li ◽  
Da Ren ◽  
Susu Sun ◽  
Jingqian Huo ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Enzyme Activity ◽  
Molecular Docking ◽  
Molecular Design ◽  
Design Strategy ◽  
Docking Studies ◽  
Activity Assay ◽  
Enzyme Activity Assay ◽  
Protoporphyrinogen Oxidase ◽  
Design And Synthesis

Protoporphyrinogen oxidase (PPO) has been identified as one of the most promising targets for herbicide discovery. A series of novel phthalimide derivatives were designed by molecular docking studies targeting the crystal structure of mitochondrial PPO from tobacco (mtPPO, PDB: 1SEZ) by using Flumioxazin as a lead, after which the derivatives were synthesized and characterized, and their herbicidal activities were subsequently evaluated. The herbicidal bioassay results showed that compounds such as 3a (2-(4-bromo-2,6-difluorophenyl) isoindoline-1,3-dione), 3d (methyl 2-(4-chloro-1,3-dioxoisoindolin-2-yl)-5-fluorobenzoate), 3g (4-chloro-2-(5-methylisoxazol-3-yl) isoindoline-1,3-dione), 3j (4-chloro-2-(thiophen-2-ylmethyl) isoindoline-1,3-dione) and 3r (2-(4-bromo-2,6-difluorophenyl)-4-fluoroisoindoline-1,3-dione) had good herbicidal activities; among them, 3a showed excellent herbicidal efficacy against A. retroflexus and B. campestris via the small cup method and via pre-emergence and post-emergence spray treatments. The efficacy was comparable to that of the commercial herbicides Flumioxazin, Atrazine, and Chlortoluron. Further, the enzyme activity assay results suggest that the mode of action of compound 3a involves the inhibition of the PPO enzyme, and 3a showed better inhibitory activity against PPO than did Flumioxazin. These results indicate that our molecular design strategy contributes to the development of novel promising PPO inhibitors.

Crystal-Structure-Based Design and Synthesis of Novel C-Terminal Inhibitors of HIV Protease

1994 ◽  
Vol 37 (15) ◽  
pp. 2274-2284 ◽  
Author(s):  
Michael D. Varney ◽  
Krzysztof Appelt ◽  
Vince Kalish ◽  
M. Rami Reddy ◽  
John Tatlock ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hiv Protease ◽  
Design And Synthesis
Sign in / Sign up

Export Citation Format

Share Document