Results 21 to 30 of about 456,192 (265)

Functionalized 3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-substituted-phenyl)prop-2-en-1-ones: synthetic pathway, and the structures of six examples

Acta Crystallographica Section E: Crystallographic Communications, 2020
Five examples each of 3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(prop-2-yn-1-yloxy)phenyl]prop-2-en-1-ones and the corresponding 1-(4-azidophenyl)-3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)prop-2-en-1-ones have been synthesized in a ...
Haruvegowda Kiran Kumar, Hemmige S. Yathirajan, Asma, Nagaraja Manju, Balakrishna Kalluraya, Ravindranath S. Rathore, Christopher Glidewell   +6 more
doaj   +1 more source

Theoretical Study of Some Nitrososulfamide Compounds with Antitumor Activity

Molecules, 2004
The lowest-energy conformations of four 2-chloroethylnitrososulfamides were determined using the MM+ molecular mechanics method as implemented in Hyperchem 6.0. Some of the calculated structural parameters, angles and bonds lengths were compared with the
Madi Fatiha, Seridi Soumeya, Khatmi Djameleddine   +2 more
doaj   +1 more source

Structural investigation of N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide and N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]-4-methoxybenzamide

Acta Crystallographica Section E: Crystallographic Communications, 2021
The compound N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide, C21H16FN3O3S, crystallizes in the monoclinic centrosymmetric space group P21/c and its molecular conformation is stabilized via an intramolecular N—H...O hydrogen bond.
Dhananjay Dey, I. Shruti, Deepak Chopra, T. P. Mohan   +3 more
doaj   +1 more source

Direct Molecular Conformation Generation

Trans. Mach. Learn. Res., 2022
Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previous methods usually first predict the interatomic distances, the gradients of interatomic distances or the local structures (e.g., torsion angles) of a molecule, and then ...
Jinhua Zhu 0001, Yingce Xia, Chang Liu 0030, Lijun Wu 0003, Shufang Xie 0003, Yusong Wang, Tong Wang 0014, Tao Qin 0001, Wengang Zhou 0001, Houqiang Li, Haiguang Liu, Tie-Yan Liu   +11 more
openaire   +3 more sources

The Rotational Barrier in Ethane: A Molecular Orbital Study

Molecules, 2012
The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets.
Gonzalo J. Mena-Rejón, Gabriel Cuevas, Mariana Quesadas-Rojas, Ramiro F. Quijano-Quiñones   +3 more
doaj   +1 more source

Modeling of Ultrasound-Assisted Extraction, Chemical Composition, Antioxidant Activity, Rheological Aspects, and Biological Properties of “Barhang-e-Kabir” Mucilage [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2021
In this study, response surface methodology (RSM) was used to investigate the influence of independent process parameters including water to seed ratio (g/g), temperature (°C), time (min), and ultrasonic intensity (%) on the extraction yield of “Barhang ...
Behrooz Alizadeh Behbahani, Abbas Ali Imani Fooladi   +1 more
doaj   +1 more source

Three closely related 1-[(1,3-benzodioxol-5-yl)methyl]-4-(halobenzoyl)piperazines: similar molecular structures but different intermolecular interactions

Acta Crystallographica Section E: Crystallographic Communications, 2019
In each of the compounds 1-[(1,3-benzodioxol-5-yl)methyl]-4-(3-fluorobenzoyl)piperazine, C19H19FN2O3 (I), 1-[(1,3-benzodioxol-5-yl)methyl]-4-(2,6-difluorobenzoyl)piperazine, C19H18F2N2O3 (II), and 1-[(1,3-benzodioxol-5-yl)methyl]-4-(2,4-dichlorobenzoyl ...
Ninganayaka Mahesha, Belakavadi K. Sagar, Hemmige S. Yathirajan, Tetsundo Furuya, Tomoyuki Haraguchi, Takashiro Akitsu, Christopher Glidewell   +6 more
doaj   +1 more source

Crystal structures of two C,N-disubstituted acetamides: 2-(4-chlorophenyl)-N-(2-iodophenyl)acetamide and 2-(4-chlorophenyl)-N-(pyrazin-2-yl)acetamide

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the crystal of 2-(4-chlorophenyl)-N-(2-iodophenyl)acetamide, C14H11ClINO, molecules are linked by a combination of N—H...O and C—H...O hydrogen bonds to form a C(4)C(4)[R21(7)] chain of rings and chains of this type are linked by a combination of C—Cl.
Badiadka Narayana, Hemmige S. Yathirajan, Ravindranath Rathore, Christopher Glidewell   +3 more
doaj   +1 more source

On the dynamics of molecular conformation [PDF]

Proceedings of the National Academy of Sciences, 2006
Understanding the mechanism of fast transitions between conformed states of large biomolecules is central to reconciling the dichotomy between the relatively high speed of metabolic processes and slow (random-walk based) estimates on the speed of biomolecular processes.
openaire   +2 more sources

Crystal structure of 2-benzoylamino-N′-(4-hydroxybenzylidene)-3-(thiophen-2-yl)prop-2-enohydrazide

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C21H17N3O3S, the non-H atoms, apart from those in the benzoyl group, are almost coplanar (r.m.s. deviation = 0.049 Å) and the benzoyl group is almost orthogonal to the plane of the rest of the molecule [dihedral angle = 80.34 (6)°].
Karanth N. Subbulakshmi, Badiadka Narayana, Hemmige S. Yathirajan, Jerry P. Jasinski, Ravindranath S. Rathore, Christopher Glidewell   +5 more
doaj   +1 more source