Results 71 to 80 of about 4,488,130 (223)

Bifunctional organocatalysts for the asymmetric synthesis of axially chiral benzamides

Beilstein Journal of Organic Chemistry, 2017
Bifunctional organocatalysts bearing amino and urea functional groups in a chiral molecular skeleton were applied to the enantioselective synthesis of axially chiral benzamides via aromatic electrophilic bromination.
Ryota Miyaji, Yuuki Wada, Akira Matsumoto, Keisuke Asano, Seijiro Matsubara   +4 more
doaj   +1 more source

The crystal structure of (E)-2-ethyl-N-(4-nitrobenzylidene)aniline: three-dimensional supramolecular assembly mediated by C—H...O hydrogen bonds and nitro...π(arene) interactions

Acta Crystallographica Section E: Crystallographic Communications, 2018
In the molecule of the title compound, C15H14N2O2, the 2-ethylphenyl group is disordered over two sets of atomic sites having occupancies of 0.515 (19) and 0.485 (19), and the dihedral angle between the two partial-occupancy aryl rings is 6(2)°.
Marisiddaiah Girisha, Belakavadi K. Sagar, Hemmige S. Yathirajan, Ravindranath S. Rathore, Christopher Glidewell   +4 more
doaj   +1 more source

The crystal structures of two chalcones: (2E)-1-(5-chlorothiophen-2-yl)-3-(2-methylphenyl)prop-2-en-1-one and (2E)-1-(anthracen-9-yl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the crystal of compound (I), C14H11ClOS, molecules are linked by C—H...O hydrogen bonds to form simple C(5) chains. Compound (II), C26H22O, crystallizes with Z′ = 2 in space group P-1; one of the molecules is fully ordered but the other is disordered ...
Marisiddaiah Girisha, Hemmige S. Yathirajan, Jerry P. Jasinski, Christopher Glidewell   +3 more
doaj   +1 more source

Molecular machine learning with conformer ensembles [PDF]

arXiv, 2020
Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental data and make rapid predictions over virtual libraries.
arxiv  

Crystal structure of ethyl (1RS,6SR)-4-(2-methyl-1H-imidazol-4-yl)-2-oxo-6-(2,3,5-trichlorophenyl)cyclohex-3-ene-1-carboxylate

Acta Crystallographica Section E: Crystallographic Communications, 2016
The title compound, C19H17Cl3N2O3, has been prepared in a cyclocondensation reaction between 2,3,5-trichlorobenzaldehye and 4-acetyl-2-methyl-1H-imidazole.
Billava J. Mohan, Balladka K. Sarojini, Hemmige S. Yathirajan, Ravindranath Rathore, Christopher Glidewell   +4 more
doaj   +1 more source

A central partition of molecular conformational space. I. Basic structures [PDF]

Computational Biology and Chemistry 27, 153-159 (2003), 2002
On the basis of empirical evidence from molecular dynamics simulations, molecular conformational space can be described by means of a partition of central conical regions characterized by the dominance relations between cartesian coordinates. This work presents a geometric and combinatorial description of this structure.
arxiv  

Exploring the impacts of conformer selection methods on ion mobility collision cross section predictions [PDF]

arXiv, 2020
The prediction of structure dependent molecular properties, such as collision cross sections as measured using ion mobility spectrometry, are crucially dependent on the selection of the correct population of molecular conformers. Here, we report an in-depth evaluation of multiple conformation selection techniques, including simple averaging, Boltzmann ...
arxiv  

Co-crystallization of 3,5-dinitrobenzoic acid with two antipsychotic agents: a simple 1:1 salt with trihexyphenidyl and a 1:2 acid salt containing a very short O—H...O hydrogen bond with chlorprothixene

Acta Crystallographica Section E: Crystallographic Communications, 2019
Co-crystallization of racemic 1-cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol (trihexyphenidyl) with 3,5-dinitrobenzoic acid gives a simple 1:1 salt, namely 1-(3-cyclohexyl-3-hydroxy-3-phenylpropyl)piperidin-1-ium 3,5-dinitrobenzoate, C20H32NO ...
Mohammed A. E. Shaibah, Hemmige S. Yathirajan, Ravindranath S. Rathore, Tetsundo Furuya, Tomoyuki Haraguchi, Takashiro Akitsu, Christopher Glidewell   +6 more
doaj   +1 more source

The crystal structure of 1-(2-iodobenzoyl)-4-(pyrimidin-2-yl)piperazine: a three-dimensional hydrogen-bonded framework, augmented by π–π stacking interactions and I...N halogen bonds

Acta Crystallographica Section E: Crystallographic Communications, 2019
In 1-(2-iodobenzoyl)-4-(pyrimidin-2-yl)piperazine, C15H15IN4O, the central piperazine ring adopts an almost perfect chair conformation with the pyrimidine substituent in an equatorial site.
Ninganayaka Mahesha, Hemmige S. Yathirajan, Tetsundo Furuya, Takashiro Akitsu, Christopher Glidewell   +4 more
doaj   +1 more source

Crystal structure of (E)-N′-(3,4-dihydroxybenzylidene)-4-hydroxybenzohydrazide

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title benzohydrazide derivative, C14H12N2O4, the azomethine C=N double bond has an E configuration. The hydrazide connecting bridge, (C=O)—(NH)—N=(CH), is nearly planar with C—C—N—N and C—N—N=C torsion angles of −177.33 (10) and −174.98 (12 ...
Suchada Chantrapromma, Huey Chong Kwong, Patcharawadee Prachumrat, Thawanrat Kobkeatthawin, Tze Shyang Chia, Ching Kheng Quah   +5 more
doaj   +1 more source