H. C. Devarajegowda

Crystal and Molecular Structure of 1,4-Dihydropyridine with Different Substituents

Abstract The crystal and molecular structures of (A) 3,5-Diacetyl-2,6-dimethyl-4-(3′-nitrophenyl)-1,4-dihydropyridine, (B) 3,5-Dibenzoyl-2,6-dimethyl-4-(3′-nitrophenyl)-1,4-di hydropyridine and (C) 3,5-Dicarbomethoxy-2,6-dimethyl-4-(4′-methylthiophenyl)-1,4-dihydropyridine derivatives were determined by X-ray diffraction methods. The compound (A), C17H18N2O4, crystallises in the monoclinic space group P21/n with a = 7.537(3) Å, b = 16.273(3) Å, c = 12.474(4) Å, β = 92.60(3)°, V = 1528.4(8) Å3, Z = 4, D calc = 1.3661 Mg/m3, μ = 0.812 mm-1, F 000 = 664, CuKα = 1.5406 Å and R = 0.0956. The compound (B), C27H22N2O4, crystallises in the monoclinic space group P21/c with a = 7.3113(7) Å, b = 23.3925(7) Å, c = 13.0737(7) Å, β = 91.31(7)°, V = 2235(3) Å3, Z = 4, D calc = 1.303 Mg/m3, μ = 0.176 mm-1, F 000 = 920, CuKα = 1.5406 Å and R = 0.0768. The compound (C), C18H21NO4S, crystallises in the orthorhombic space group Pnca with a = 13.205(3) Å, b = 26.558(3) Å, c = 10.244(3) Å, α = 90°, β = 90°, γ = 90°, V = 3592.6(12) Å3, Z = 8, D calc = 1.521 Mg/m3, μ = 2.050 mm-1, F 000 = 1728, CuKα = 1.5406 Å and R = 0.0535.

Crystal structure of a chalcone derivative

Abstract The crystal and molecular structure of 1-(4-methoxyphenyl)-3-(phenyl)-2-propen-1-one derivative is determined by X-ray diffraction method. The compound, C16H14O2, crystallises in the orthorhombic space group Pbca with a=10.921(2) Å, b=30.583(1) Å, c=7.535(3) Å, V=2516.7(9) Å3, Z=4, D calc=1.242 Mg/m3, μ=0.327 mm−1, F 000=504, λ(MoKα)=0.71069 Å and the structure was refined to R=0.044.

(Z)-1,4-Bis(2-chlorophenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione

In the title compound, C17H12Cl2O2S, the benzene rings are inclined to one another by 84.59u2005(16)°. The enaminone group is present in a synclinal conformation with respect to the chloroxadbenzene moiety. The configuration of the C=C bond is Z. There is a short intraxadmolecular C—H⋯O contact present forming an S(6) ring motif. In the crystal, molxadecules are linked by C—H⋯O hydrogen bonds, forming layers lying parallel to the (10-1) plane.

(Z)-2-(4-Methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione

In the molxadecule of the title compound, C23H19NO3, the mean plane of the methxadoxyxadphenyl ring makes dihedral angles of 51.63u2005(8) and 50.86u2005(8)° with the terminal phenyl rings. An intraxadmolecular N—H⋯O hydrogen bond occurs. The crystal structure features C—H⋯O hydrogen bonds.

N′-[(1E)-4-Hy­droxy-3-meth­oxy­benzylidene]isonicotinohydrazide monohydrate

In the title hydrate, C14H13N3O3·H2O, the dihedral angle between the pyridine and benzene rings is 2.52u2005(9)°. Intraxadmolecular O—H⋯O hydrogen bonds occur. In the crystal, O—H⋯O, O—H⋯N, N—H⋯O and C—H⋯O hydrogen bonds link the components into a three-dimensional network. π–π interxadactions are also observed.

2-Meth­oxy-4-[3-(3-nitro­phen­yl)-4,5-di­hydro-1H-pyrazol-5-yl]phenol

In the title compound, C16H15N3O4, the pyrazole ring has an envelope conformation, with the C atom substituted by the 2-methxadoxyxadphenol ring as the flap. Its mean plane makes dihedral angles of 56.78u2005(9) and 9.7u2005(1)° with the 2-methxadoxyxadphenol and 3-nitroxadphenyl rings, respectively. The benzene rings are inclined to one another by 49.37u2005(8)°. In the crystal, molxadecules are linked by pairs of O—H⋯N hydrogen bonds, forming inversion dimers with an R22(16) ring motif. The dimers are linked by C—H⋯O hydrogen bonds, forming slabs parallel to the ac plane. There are slipped parallel π–π interxadactions present within the slabs, involving inversion-related 2-methxadoxyxadphenol rings [interxadcentroid distance = 3.729u2005(1)u2005A] and inversion-related 3-nitroxadphenyl rings [interxadcentroid distance = 3.831u2005(1)u2005A].

(2E)-3-Anilino-1-(2-chlorophenyl)-3-(methylsulfanyl)prop-2-en-1-one

In the title compound, C16H14ClNOS, the dihedral angle between the aromatic rings is 86.34u2005(9)° and an intraxadmolecular N—H⋯O hydrogen bond closes an S(6) ring. The methylxadsulfanyl group and Cl atom lie to the same side of the molxadecule. In the crystal, C—H⋯O hydrogen bonds link the molxadecules into (010) double sheets.

(6-Bromo-2-oxo-2H-chromen-4-yl)methyl diethylcarbamodithioate

In the title compound, C15H16BrNO2S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.0182u2005(22)u2005A. In the crystal, π–π interxadactions between pyran and benzene rings of chromene [shortest centroid–centroid distance = 3.7588u2005(14)u2005A] occur.

(7-Chloro-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

In the title compound, C15H14ClNO2S2, the 2H-chromene ring system is essentially planar, with a maximum deviation of 0.0133u2005(10)u2005Å. Three C atoms and their attached H atoms of the pyrrolidine ring are disordered [occupany ratio 0.874u2005(7):0.126u2005(7)] with both disorder components adopting a twisted conformation. The dihedral angle between the 2H-chromene ring system and the major occupancy component of the pyrrolidine ring is 89.45u2005(7)°. In the crystal, inversion dimers linked by pairs of C—H⋯S and C—H⋯O interactions generate R 2 2(24) and R 2 2(10) loops, respectively. Further C—H⋯O hydrogen bonds link the dimers into [100] chains. C—H⋯π interactions also occur and there is very weak π–π stacking [interplanar spacing = 3.650u2005(5)u2005Å; centroid–centroid distance = 4.095u2005(7)u2005Å] between inversion-related chlorobenzene rings.