Search results for "Dihedral angle"
showing 10 items of 207 documents
(Z)-4-(2-Naphthylamino)pent-3-en-2-one
2011
The title compound, C15H15NO, which was synthesized under solvent-free conditions by the reaction of acetoacetone and 2-naphthylamine, adopts a Z conformation about the C=C bond. The enamine–ketone fragment is approximately planar [maximum deviation = 0.026 (3) Å] and forms a dihedral angle of 39.78 (3)° with the naphthalene ring system. An intramolecular N—H...O hydrogen bond is observed.
2-(Benzylsulfanyl)pyridineN-oxide
2008
In the title compound, C12H11NOS, the dihedral angle between the oxopyridinium and phenyl rings is 58.40 (1)°. The crystal structure is stabilized by C—H...O hydrogen bonds, π–π stacking interactions involving the pyridinium rings [centroid–centroid distance = 3.6891 (9) Å] and C—H...π interactions.
2-(4-Fluorophenyl)-3-(4-pyridyl)pyrido[2,3-b]pyrazine
2009
In the crystal structure of the title compound, C18H11FN4, the pyridopyrazine system makes dihedral angles of 45.51 (7) and 44.75 (7)° with the attached 4-fluorophenyl ring and the pyridine ring, respectively. The 4-fluorophenyl ring makes a dihedral angle of 54.54 (8)° with the pyridine ring. The pyridine ring part of the pyridopyrazine ring and the pyrazine ring of two c-glide-plane-related molecules form π–π interactions. The angle between the planes is 2.09 (7)° and the distance between the centroids is 3.557 (1)Å.
3-(4-Fluorophenyl)-2-(4-pyridyl)pyrido[2,3-b]pyrazine
2009
In the crystal structure of the title compound, C18H11FN4, the pyridopyrazine ring makes dihedral angles of 34.67 (7) and 52.24 (7)° with the 4-fluorophenyl and pyridine rings, respectively. The 4-fluorophenyl ring makes a dihedral angle of 59.56 (9)° with the pyridine ring.
Methyl 4-[5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-imidazol-2-ylsulfanyl]butanoate
2008
The title compound, C19H18FN3O2S, was synthesized in the course of studies on 2-alkylsufanylimidazoles as p38 mitogen-activated protein kinase inhibitors. The synthesis was achieved by nucleophilic substitution of 4-(4-fluorophenyl)-5-(pyridin-4-yl)-1,3-dihydroimidazole-2-thione with methyl 4-bromobutanoate. The five-membered heterocycle makes dihedral angles of 32.4 (2) and 18.3 (2)° with the fluorophenyl and pyridinyl rings, respectively, indicating a low degree of conjugation between these rings. Intramolecular C—H...N and intermolecular N—H...N hydrogen bonds as well as C—H...π interactions seem to be effective in stabilization of the crystal stru…
Ring inversion pathways of exo- and endo-calix[4]arenes studied by means of the MM3 force field
1995
Abstract The ring inversion pathways of an exo-calix[4]arene 1a and of p-tert-butylcalix[4]arene 2a were investigated by means of the dihedral driver option of the MM3(92) force field. The calculated activation energies of 14.0 and 6.7 kcal mol−1 are in excellent agreement with the experimentally determined value for p-tert-butylcalix[4]arene and the observed flexibility of the exo-calix[4]arene on the NMR timescale.
A 'Butterfly'-shaped Water Tetramer in a Cu4 Complex Supported by a Hydrazone Ligand: Synthesis, Crystal Structure, Magnetic Properties, and Quantum …
2009
A potentially tetradentate NOOO donor hydrazone ligand, LH2 (condensation product of benzhydrazide with O-vanillin) generates a tetranuclear CuII complex [Cu4(L)4]·4H2O (1), whose void spaces are occupied by water tetramers presenting a ‘butterfly’ conformation with the highest dihedral angle reported to date, as revealed by its X-ray crystal structure. 1 has also been characterized using various spectroscopic techniques, including IR, UV-vis, and elemental analysis. Variable temperature magnetic susceptibility measurements reveal the presence of moderate antiferromagnetic intra-tetramer coupling between the four CuII centres connected through simple oxo groups of the hydrazone ligand with…
1-[2-(2,4-Dichlorophenyl)pentyl]-1H-1,2,4-triazole
2009
The title compound, C13H15Cl2N3, also known as penconazole, crystallizes as a racemate. The dihedral angle between the benzene and triazole rings is 24.96 (13)°. In the crystal structure, molecules are linked into chains running parallel to the c axis by intermolecular C—H...N hydrogen-bonding interactions.
2-(2,3,5,6-Tetramethylbenzylsulfanyl)pyridine N-oxide
2008
In the title compound, C16H19NOS, the durene ring and the oxopyridyl ring form a dihedral angle of 82.26 (7)°. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonds, weak C—H...π interactions and π–π interactions [centroid–centroid distance of 3.4432 (19) Å], together with intramolecular S...O [2.657 (2) Å] short contacts.
Tetrakis{2,4-bis[(1-oxo-2-pyridyl)sulfanylmethyl]mesitylene} acetone hemisolvate 11.5-hydrate
2009
In the crystal structure of the title compound, 4C21H22N2O2S2·0.5C3H6O·11.5H2O, there are four crystallographically independent molecules (A, B, C, D) with similar geometries, 11 water molecules and a solvent acetone molecule which is disordered with a water molecule with occupancy factors of 0.5:0.5. The dihedral angles formed by the mesitylene ring with the two pyridyl rings are 82.07 (3) and 78.39 (3)° in molecule A, 86.20 (3) and 82.29 (3)° in molecule B, 81.05 (3) and 76.0 (4)° in molecule C, 86.0 (3) and 80.9 (3)° in moleule D. The two pyridyl rings form dihedral angles of 41.17 (4), 64.01 (3), 8…