Markov Chain Monte Carlo (MCMC) Method for Studying Magnetic Behaviors in Trinuclear Cobalt(II) Compound.

A CoII coordination polymer built from a mixed azide and zwitterionic pyridinium ions and its temperature-dependent magnetic properties are described. We used the Markov chain Monte Carlo (MCMC) method to fit the data, and found the following results: (1) there are strong correlations between the model parameters; (2) the data at above 28 K are well fitted by the magnetism model.

Antiviral and Cytotoxic Isocoumarin Derivatives from an Endophytic Fungus Aspergillus oryzae.

Oryzaeins A-D (1-4), four new isocoumarin derivatives, along with five known ones (5-9) were isolated from solid cultures of an endophytic fungus Aspergillus oryzae. Their structures were elucidated by detailed spectroscopic analysis and by comparison with reported data of related derivatives. Among them, compounds 1 and 2 represent the first examples of isocoumarins possessing an unusual 2-oxopropyl group and a rare 3-hydroxypropyl group. Compounds 1 and 2 displayed moderate anti-tobacco mosaic virus activities with inhibition rates of 28.4% and 30.6%, respectively, at the concentration of 20 µM. The new compounds showed moderate inhibitory activities against several human tumor cell lines with IC50 values in the range of 2.8-8.8 µM. Supporting information available online at http://www.thieme-connect.de/products.

Anti-TMV activity flavones from the leaves of Yunnan local air cured tobacco.

Four new flavones, tobaflavones E-H (1-4), together with two known flavones (5 and 6), were isolated from the leaves of Dali Tiandeng tobacco (a variety of Yunnan local air cured tobacco). Their structures were elucidated by spectroscopic methods, including extensive 1D- and 2D NMR techniques. Compound 2 is the first naturally occurring flavone bearing a (4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)methyl moiety. These compounds were also evaluated for their anti-tobacco mosaic virus (anti-TMV) activity. The results revealed that compounds 1 and 2 exhibited high anti-TMV activity with inhibition rate of 35.3% and 39.6%, respectively. The rates are higher than those of positive control. The other compounds also showed potential anti-TMV activity with inhibition rates in the range of 18.7-28.4%, respectively.

Bis(azido-κN)bis-[6-(pyridin-2-yl)-1,3,5-triazine-2,4-diamine-κ(2)N(1),N(6)]manganese(II).

In the title complex, [Mn(N(3))(2)(C(8)H(8)N(6))(2)], the complete molecule is generated by the application of twofold symmetry, and is in a distorted octa-hedral environment, coordinated by four N atoms of two bidentate 6-(pyridin-2-yl)-1,3,5-triazine-2,4-diamine ligands and two N atoms from two azide anions. The two chelated 6-(pyridin-2-yl)-1,3,5-triazine-2,4-diamine ligands form a dihedral angle 74.75 (5)°. The mononuclear mol-ecules are alternatively linked into layers parallel to the ac plane via N-H⋯N hydrogen bonds. Adjacent layers are connected into a three-dimensional supra-molecular framework by futher N-H⋯N hydrogen-bonding inter-actions.

Diaqua-bis-(benzoato-κO)bis-[4,4,5,5-tetra-methyl-2-(pyridin-4-yl-κN)imidazoline-1-oxyl 3-oxide]cobalt(II).

The title compound, [Co(C(7)H(5)O(2))(2)(C(12)H(16)N(3)O(2))(2)(H(2)O)(2)], was obtained from a conventional solvent evaporation method. The complex mol-ecule is centrosymmetric, so pairs of equivalent ligands lie trans to each other in a slightly distorted octa-hedral CoN(2)O(4) geometry. The Co(II) ion is coordinated by the pyridine N atoms from NITpPy ligands [NITpPy is 4,4,5,5-tetra-methyl-2-(pyridin-4-yl)imidazoline-1-oxyl 3-oxide), water O atoms and two monodentate benzoate O atoms. The complex mol-ecules are connected by O-H⋯O hydrogen bonds between water mol-ecules and benzoate ligands, forming chains parallel to [100]. π-π stacking inter-actions between the benzoate ligands with centroid-centroid distances of 3.752 (2) Šconnect the chains into layers parallel to (10-1).

catena-Poly[[[bis-(µ-4-hydroxy-benzoato)bis-[(4-hydroxy-benzoato)manganese(II)]]-di-µ-4,4'-bipyridine] 4,4'-bipyridine disolvate tetra-hydrate].

In the polymeric title complex, {[Mn(O(2)CC(6)H(4)-p-OH)(2)(C(10)H(8)N(2))]·C(10)H(8)N(2)·2H(2)O}(n), the Mn(II) atom is coordinated in a distorted octa-hedral geometry defined by four O atoms from three different carboxyl-ate ligands and two trans-N atoms from two 4,4'-bipyridine ligands. In the crystal structure, an extensive range of O-H⋯O and O-H⋯N hydrogen bonds link the complex and all non-coordinated mol-ecules into a three-dimensional network.

4-(4-Chloro-phen-yl)-6-(methyl-sulfan-yl)pyrimidin-2-amine.

In the title compound, C(11)H(10)ClN(3)S, the dihedral angle between the benzene and pyrimidine rings is 3.99 (4)°. In the crystal, inter-molecular N-H⋯N hydrogen bonds link the mol-ecules into ribbons of R(2) (2)(8) rings parallel to [100]. Weak C-H⋯S contacts connect adjacent ribbons into a two-dimensional undulating layer-like structure extending parallel to (110). The benzene and pyrimidine rings of adjacent mol-ecules have the offset face-to-face π-π stacking inter-actions in a zigzag fashion along the c axis, with perpendicular ring distances of 3.463 and 3.639 Å, and a dihedral angle between the planes of 3.99 (2)°. The distance between the ring centroids is 4.420 (2) Å.