Water-triggered union of multi-component reactions towards the synthesis of a 4-chromene hybrid scaffold.

An unprecedented union of multi-component reactions to construct pyrazole- and pyranopyrazole-adorned 4-chromene from simple reactants in water at ambient temperature is reported. This innovative tactic has integrated two distinct four-component reactions (4CRs) that occur transiently to form four new heterocycles ten covalent bonds in a single step.

Water mediated synthesis of 6-amino-5-cyano-2-oxo-N-(pyridin-2-yl)-4-(p-tolyl)-2H-[1,2'-bipyridine]-3-carboxamide and 6-amino-5-cyano-4-(4-fluorophenyl)-2-oxo-N-(pyridin-2-yl)-2H-[1,2'-bipyridine]-3-carboxamide - An experimental and computational studies with non-linear optical (NLO) and molecular docking analyses.

6-Amino-5-cyano-2-oxo-N-(pyridin-2-yl)-4-(p-tolyl)-2H-[1,2'-bipyridine]-3-carboxamide and 6-amino-5-cyano-4-(4-fluorophenyl)-2-oxo-N-(pyridin-2-yl)-2H-[1,2'-bipyridine]-3-carboxamide were synthesized through three-component reaction between N,N-di(pyridin-2-yl)-malonamide, aldehyde and malononitrile in water using triethylamine as a base at room temperature. Synthesized compounds were characterized by using different techniques (FT-IR, NMR and X-ray diffraction). Additionally, the mentioned compounds were investigated by computational chemistry methods.

"In Water": Organocatalyzed Diastereoselective Multicomponent Reactions toward 2-Azapyrrolizidine Alkaloid Scaffolds.

Synthesis of the 2-aza analogues of pyrrolizidine and spirooxindole-2-azapyrrolizidine hybrid, a spiro-tetracyclic scaffold possessing multiple contiguous stereocenters, by an exclusive regio-, chemo-, and diastereoselective multicomponent reaction in water is reported. This logical and didactical tactic has integrated the principles of an ideal organic synthesis, privileged substructure-based diversity-oriented synthesis, and biology-oriented synthesis to access hybrid heterocyclic scaffolds.

Crystal structure of ethyl 6-chloro-methyl-2-oxo-4-(2,3,4-tri-meth-oxy-phen-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

In the title compound, C17H21ClN2O6, the di-hydro-pyrimidine ring adopts a flattened envelope conformation, with the sp (3)-hybridized C atom forming the flap. The dihedral angle between the least-squares planes of the benzene and di-hydro-pyrimidine rings is 88.09 (6)°.

Crystal structure of ethyl 6-methyl-2-sulfanyl-idene-4-(thio-phen-2-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

In the title compound, C12H14N2O2S2, the di-hydro-pyrimidine ring adopts a sofa conformation, with the C atom bearing the thienyl ring lying above the plane of the five remaining approximately coplanar (r.m.s.

Crystal structure of (E)-1-([1,1'-biphen-yl]-4-yl)-3-(3-nitro-phen-yl)prop-2-en-1-one.

In the title compound, C21H15NO3, the mol-ecule has an E conformation about the C=C bond, and the C-C=C-C torsion angle is -178.24 (18)°. In the mol-ecule, the planes of the terminal rings are twisted by an angle of 42.

Crystal structure of (E)-3-{[2-(2,4-di-chloro-benzyl-idene)hydrazin-1-yl]carbon-yl}pyridinium chloride trihydrate.

In the title hydrated salt, C13H10Cl2N3O(+)·Cl(-)·3H2O, the organic cation exhibits a dihedral angle of 8.26 (14)° between the mean planes of the pyridinium and benzene rings, and dihedral angles of 8.70 (15) and 15.

Crystal structure of ethyl 6-methyl-2-oxo-4-(3,4,5-tri-meth-oxy-phen-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

In the title compound, C17H22N2O6, the di-hydro-pyrimidine ring adopts a flattened boat conformation. The dihedral angle between the benzene ring and the mean plane of the di-hydro-pyrimidine ring is 75.25 (6)°.

Crystal structure of (E)-1-(4'-methyl-[1,1'-biphen-yl]-4-yl)-3-(3-nitro-phen-yl)prop-2-en-1-one.

In the title compound, C22H17NO3, the mol-ecule has an E conformation about the C=C bond, and the C-C=C-C torsion angle is -177.7 (3)°. The planes of the terminal benzene rings are twisted by 41.

Crystal structure of (E)-1-(4'-meth-oxy-[1,1'-biphen-yl]-4-yl)-3-(3-nitro-phen-yl)prop-2-en-1-one.

The title compound, C22H17NO4, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. Each mol-ecule exists as an E isomer with C-C=C-C torsion angles of -175.69 (17) and -178.

Crystal structure of (Z)-3-{3-(4-chloro-phen-yl)-2-[(4-chloro-phen-yl)imino]-2,3-di-hydro-thia-zol-4-yl}-2H-chromen-2-one.

In the title compound, C24H14Cl2N2O2S, the 2H-chromene ring system is approximately planar, with a maximum deviation of 0.025 (2) Å. The thia-zole ring is almost planar, with an r.

Crystal structure of 3-({[(thio-phen-2-yl)methyl-idene]hydrazin-yl}carbon-yl)pyridinium chloride dihydrate.

In the title compound, C11H10N3OS(+)·Cl(-)·2H2O, the organic cation exhibits a dihedral angle of 21.26 (8)° between the mean planes of the pyridine and thio-phene rings, and dihedral angles of 15.11 (9) and 6.

4-Fluoro-N-(4-hy-droxy-benzyl-idene)aniline.

In the title compound, C13H10FNO, the benzene ring planes are inclined at an angle of 50.52 (8)°. A characteristic of aromatic Schiff bases with N-aryl substituents is that the terminal phenyl rings are twisted relative to the plane of the HC=N link between them.

3-Methyl-benzo[1,2-c:5,4-c']dichromen-6(8H)-one.

The title compound, C21H14O3, crystallizes with eight independent mol-ecules (A-H) in the asymmetric unit which are arranged in four groups of two mol-ecules each (AB, CD, EF and GH). In each mol-ecule, the pyran-2-one ring is planar (r.m.

(E)-1-([1,1'-Biphen-yl]-4-yl)-3-(2-methyl-phen-yl)prop-2-en-1-one.

In the title mol-ecule, C22H18O, the o-tolyl ring is connected through a conjugated double bond. The mol-ecule adopts an E conformation and the C-C=C-C torsion angle is 178.77 (13)°.

(E)-N'-(3,4-Di-meth-oxy-benzyl-idene)nicotinohydrazide monohydrate.

In the title hydrated compound, C15H15N3O3·H2O, the nicotinohydrazide mol-ecule adopts a trans conformation with respect to the C=N double bond. The dihedral angle between the benzene and pyridine rings is 5.10 (14)°.

4-(4-Bromo-phen-yl)-7,7-dimethyl-2-methyl-amino-3-nitro-7,8-di-hydro-4H-chromen-5(6H)-one including an unknown solvate.

In the title compound, C18H19BrN2O4, the chromene unit is not quite planar (r.m.s.

2-Amino-6-(piperidin-1-yl)-4-p-tolyl-pyridine-3,5-dicarbo-nitrile.

In the title compound, C19H19N5, the piperidine ring adopts a chair conformation. The pyridine ring is essentially planar, with a maximum deviation of 0.039 (2) Å for a C atom substituted with a carbonitrile group.

Di-aqua-tetra-kis-(1H-imidazole-κN (3))magnesium dichloride.

In the title compound, [Mg(C3H3N2)4(H2O)2]Cl2, the Mg(II) cation lies on a crystallographic inversion centre and is coordinated by two water mol-ecules and four N-atom donors from monodentate imidazole ligands, giving a slightly distorted octa-hedral stereochemistry. In the crystal, water O-H⋯Cl and imidazole N-H⋯Cl hydrogen bonds give rise to a three-dimensional structure.

(E)-N'-(4-Meth-oxy-benzyl-idene)pyridine-3-carbohydrazide dihydrate.

In the title compound, C14H13N3O2·2H2O, the hydrazone mol-ecule adopts an E conformation with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 8.55 (10)°.

7-[(Morpholin-4-yl)(phen-yl)meth-yl]quinolin-8-ol.

In the title compound, C20H20N2O2, the quinoline ring system makes dihedral angles of 81.05 (4) and 61.16 (5)° with the mean planes of the benzene and morpholine rings, respectively; the mean planes of the latter two rings make a dihedral angle of 83.

rac-4a,10b-cis,10b,5c-trans-5-(7-Methyl-2-oxo-2H-chromen-4-yl)-3,4,4a,5,6,10b-hexa-hydro-2H-pyrano[3,2-c]quinoline.

In the racemic title compound, C(22)H(21)NO(3), the nitro-gen-containing ring of the pyran-oquinoline moiety adopts a slightly distorted half-chair conformation and the oxygen-containing ring adopts a slightly distorted chair conformation. The benzene rings make a dihedral angle of 84.97 (8)°.

N-(4,4'-Dibromo-[1,1'-biphen-yl]-2-yl)benzamide.

In the title compound, C(19)H(13)Br(2)NO, the dihedral angle between the rings of the biphenyl group is 53.59 (14)°. The ring of the benzamide group is inclined to the phenyl rings of the biphenyl group by 23.

12-(4-Meth-oxy-benzo-yl)-2-methyl-benzo[f]pyrido[1,2-a]indole-6,11-dione.

In the title compound, C(25)H(17)NO(4), the indolizine fused naphthaquinone unit is approximately planar [r.m.s deviation = 0.

3-Chloro-methyl-6,7-dimethyl-1,2-benz-oxazole.

In the title compound, C(10)H(10)ClNO, the benzoisoxazole ring is almost planar (r.m.s.