Chong-Hyeak Kim

Methyl 6-dimethyl-amino-4-hy-droxy-2-naphtho-ate.

In the title compound, C14H15NO3, the ester group is oriented so that the carbonyl group points in the opposite direction to the hydroxy group. The molecule as a whole is almost planar (the r.m.s. deviation of the non-H atoms is 0.0268u2005Å). In the crystal, molecules are linked by intermolecular O—H⋯O hydrogen bonds into infinite chains that propagate parallel to the c axis.

(7-Dimethylamino-1-hydroxy-3-naphthyl)(morpholino)methanone.

In the title compound, C17H20N2O3, the morpholine ring is in a slightly distorted chair form. The crystal structure is stabilized by an intermolecular O—H⋯O hydrogen bond between the H atom of the hydroxyl group and the O atom of a neighbouring carbonyl group. A weak intermolecular C—H⋯π interaction is also present.

catena-Poly[[bis(2-aminothiazole-κN)cadmium(II)]-di-μ-thiocyanato-κ2N:S;κ2S:N]

There are two independent Cd atoms in the title compound, [Cd(NCS)2(C3H4N2S)2]n; one lies on a twofold rotation axis and another is situated on an inversion center, but they are each in a distorted octaxadhedral environment within N4S2 donor sets. One NH2 group is disordered equally over two positions. Each Cd atom is doubly bridged by thioxadcyanate ligands to neighboring Cd atoms. The 2-aminoxadthiaxadzole ligands are alternately coordinated to one Cd atom in a cis conformation and to the other Cd atom in a trans conformation. Overall, the structure is a one-dimensional zigzag chain.

Methyl 9-diethyl­amino-2,2-bis­(4-meth­oxy­phen­yl)-2H-benzo[h]chromene-5-carboxyl­ate

In the title compound, C31H29NO5, the methyl carboxylate and dimethylamino groups on the naphthopyran group are almost coplanar with the naphthopyran ring system [r.m.s. deviations = 0.08u2005(2) and 0.161u2005(2)u2005Å, respectively]. The dihedral angle between the methyl carboxylate and dimethylamino groups is 4.9u2005(1)°. The pyran ring has an envelope conformation with the quaternary C atom out of plane by 0.4739u2005(13)u2005Å. The methoxyphenyl substituent forms a dihedral angle of 16.6u2005(1)° with the plane of the benzene ring, while the other methoxyphenyl group is almost coplanar, making a dihedral angle of 1.4u2005(1)°.

[5-Hydroxy-3-phenyl-1-(pyridin-2-yl)pyrazol-5-olato]diphenylboron

In the title compound, C26H20BN3O, the B atom has tetrahedral geometry and is linked to two phenyl rings, the O atom of the hydroxypyrazole ring and the N atom of the pyridinyl ring. A six-membered BOCNCN ring forms by coordination of the B atom and the pyridinyl N atom. The BOCNCN ring has an envelope conformation [dihedral angle = 36.7u2005(1)° between the planar ring atoms and the flap] with the B atom out of the plane. In the 1-(2-pyridinyl)-3-phenyl-5-hydroxypyrazole group, the pyridinyl ring, the phenyl ring and the pyrazole ring are almost coplanar: the pyrazole ring makes a dihedral angle of 9.56u2005(8)° with the pyridinyl ring and 17.68u2005(7)° with the phenyl ring. The crystal structure is stabilized by π–π stacking interactions involving the pyridinyl and pyrazole rings of centrosymmetrically related molecules, with ring centroid separations of 3.54u2005(5)u2005Å.

Bis(2-amino­benzothia­zole-κN1)bis­(thio­cyanato-κN)zinc(II)

The ZnII ion in the title complex, [Zn(NCS)2(C7H6N2S)2], is tetrahedrally coordinated within an N4 donor set defined by two N atoms of two terminal isothiocyanate ligands and by two heterocyclic N atoms of two different 2-aminobenzothiazole ligands. This arrangement is stabilized by intramolecular N—H⋯N hydrogen bonds. In the crystal structure, molecules are linked through N—H⋯S hydrogen bonds to form a two-dimensional array.

Facile synthesis, crystal structure, DFT calculation and biological activities of 4-(2-fluorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazol-5(4H)-one (5)

BACKGROUNDnIn the past few decades, design, synthesis, and characterization of novel heterocyclic compounds with auspicious biological profile received the considerable attention of the scientific community. Among them, the small and simple organic molecular backbone like triazole moiety have a broad spectrum of applications in the medicinal as well as diagnostic areas.nnnOBJECTIVEnThe objective of present study was synthesis, characterization, and exploration of biological profile of 4-(2-fluorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazole-5(4H)-one (5). The tautomeric interconversion of the molecule was observed by the single crystal XRD and DFT analysis.nnnMETHODSnN-(2-fluorophenyl)-2-[2-(3-methoxyphenyl)acetyl]hydrazine carboxamide (4) was synthesized by the condensation of 2-(3-methoxyphenyl)acetohydrazide (3) with 1-fluoro-2- isocyanatobenzene. The dehydrocyclization of compound (4) yielded target compound (5) by refluxing in 2 N aqueous sodium hydroxide solutions. The target molecule was characterized by FTIR, 1H NMR, 13C NMR, single crystal X-ray diffraction analysis and DFT calculation. The enzymatic assay measurements were carried out by using a microplate reader (OPTI Max, Tunable Microplate Reader; Wavelength range: 340-850 nm; for 96-well plates) while DFT calculation was performed by Gaussian 09 package.nnnRESULTSnThe XRD result and DFT calculations showed that molecule 5 predominantly exists in thione conformation and crystallized in the triclinic system of P-1 space group. Furthermore, for the practical applicability of synthesized compound 5, the in vitro acetylcholinesterase as well as α-glucosidase inhibition activities were performed and found moderate enzyme inhibition potential comparable with that of reference inhibitors.nnnCONCLUSIONnThis study might be helpful for future design and development of potent enzyme inhibitor to control Alzheimers as well as diabetic disease. The DFT and single crystal XRD analysis data might be helpful for understanding the mechanism of drug binding and its mode of action.

2-[(1H-Pyrrol-2-yl)meth-yl]-1H-pyrrole.

In the title compound, C9H10N2, the two pyrrole ring planes are twisted by a dihedral angle of 69.07u2005(16)° and the C—C—C methane angle is 115.1u2005(2)°. In the crystal, molecules are connected into layers in the bc plane by N—H⋯π interactions.

N,N-Diethyl-4-[9-meth-oxy-6-(4-methoxy-phen-yl)-5-methyl-2-phenyl-2H-benzo[h]chromen-2-yl]aniline.

In the title compound, C38H37NO3, the pyran ring has an envelope conformation with the quaternary Cq atom as the flap atom. The dihedral angle formed between the methoxyphenyl group and the naphthalene ring system is 67.32u2005(6)°. The ethylamino groups lie to the same side of the plane through the phenyl ring and form dihedral angles of 84.6u2005(3) and 75.8u2005(2)° with it.

(S)-[5-Methyl-3-(3-methyl­thio­phen-2-yl)-4,5-dihydro­isoxazol-5-yl]methanol

In the title compound, C10H13NO2S, the thiophene and isoxazoline rings are almost coplanar, the dihedral angle between their least-squares planes being 2.08u2005(1)°. The O—H atoms of the methyl hydroxy group and the N atom of the isoxazole ring are orientated in the same direction to allow for the formation of intermolecular O—H⋯N hydrogen bonds that lead to a supramolecular chain along the a axis.