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(E)-1-(2,4-Dimethyl-quinolin-3-yl)-3-(4-methyl-phen-yl)prop-2-en-1-one.

ABSTRACT: In the title compound, C(21)H(19)NO, there are two mol-ecules in the asymmetric unit (Z' = 2). There are ?-? inter-actions between these two mol-ecules [centroid-centroid distance = 3.678?(2)?Å], as well as a weak C-H?O inter-action. The conformation adopted by the two mol-ecules is such that the quinoline mean plane and the benzene ring are almost perpendicular [89.04?(5) and 76.89?(4)°]. In each mol-ecule, the methyl group of the tolyl ring is disordered over two conformations, with occupancy ratios of 0.56?(3):0.44?(3) and 0.65?(3):0.35?(3).

SUBMITTER: Prasath R

PROVIDER: S-EPMC3344610 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

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(2E)-1-(2,4-Dimethyl-quinolin-3-yl)-3-(thio-phen-2-yl)prop-2-en-1-one.

Project description:Two independent but virtually identical mol-ecules comprise the asymmetric unit in the title compound, C(18)H(15)NOS. With reference to the quinolin-3-yl group, the 3-(thio-phen-2-yl)prop-2-en-1-one residue is almost perpendicular, with all but the carbonyl O atom lying to one side of the plane. This conformation is reflected by the C-C-C-C torsion angles of -102.2 (3) and 81.1 (3)° in the two independent mol-ecules. The dihedral angle formed between the 13 non-H atoms directly associated with the quinolin-3-yl group and the thio-phen-2-yl ring is 87.70 (11)° [83.85 (10)° for the second independent mol-ecule]. The presence of C-H⋯O, C-H⋯N and π-π inter-actions [centroid-centroid distance = 3.5590 (12) Å] lead to supra-molecular chains along the c-axis direction. These are connected along the a-axis direction by C-H⋯π inter-actions. The resultant supra-molecular layers stack along the b axis.

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(2E)-1-(2,4-Dimethyl-quinolin-3-yl)-3-phenyl-prop-2-en-1-one.

Project description:Two independent mol-ecules comprise the asymmetric unit of the title compound, C20H17NO, which differ in the orientation of the terminal phenyl ring with respect to the quinoline ring [the dihedral angles are 75.72?(11) and 84.53?(12)° for the two mol-ecules]. The conformation about each of the ethyl-ene bonds [1.329?(3) and 1.318?(3)?Å] is E. The crystal structure features a combination of C-H?N, C-H?? and ?-? contacts [inter-centroid between the phenyl ring and the quinoline benzene ring is 3.6024?(19)?Å], generating a three-dimensional network.

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1-(2,4-Dichloro-phen-yl)-3-(4-methyl-phen-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title compound, C(16)H(12)Cl(2)O, adopts an E configuration. The dihedral angle between the two benzene rings is 42.09 (5)°. In the crystal structure, mol-ecules are linked into a three-dimensional framework by weak C-H⋯O inter-actions and by C-H⋯π inter-actions involving the methyl-phenyl ring.

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(2E)-3-(2-Chloro-8-methyl-quinolin-3-yl)-1-(2,4-di-methyl-quinolin-3-yl)prop-2-en-1-one.

Project description:In the mol-ecule of the title compound, C24H19ClN2O, the terminal quinolinyl residues are close to perpendicular to each other [dihedral angle 83.72?(4)°]. The quinolinyl residues are connected by and inclined to the prop-2-en-1-one bridge, with the Car-Car-C-C (ar = aromatic) torsion angles being 71.01?(17) and 20.6?(2)°. The crystal structure features phen-yl-carbonyl C-H?O inter-actions and ?-? inter-actions between centrosymmetrically related quinolinyl residues [3.5341?(10) and 3.8719?(9)?Å], which together lead to a three-dimensional architecture.

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(2E)-3-(4-Chloro-phen-yl)-1-(2,4-dimethyl-quinolin-3-yl)prop-2-en-1-one.

Project description:Two independent mol-ecules comprise the asymmetric unit of the title compound, C(20)H(16)ClNO, which differ in the orientation of the chalcone residue with respect to the quinoline ring [the C-C-C(=O)-C torsion angles are 69.5?(2) and 86.0?(2)°]. The configuration about each of the ethyl-ene bonds [1.342?(2) and 1.338?(2)?Å] is E. The three-dimensional crystal structure is stabilized by a combination of C-H?O, C-H?N, C-H?? inter-actions and ?-? contacts between the independent mol-ecules [Cg(C(6) of quinoline)?Cg(C(6) of quinoline) = 3.6719?(11)?Å].

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(E)-3-[4-(Dimethyl-amino)-phen-yl]-1-(2-methyl-4-phenyl-quinolin-3-yl)prop-2-en-1-one 0.7-hydrate.

Project description:In the title compound, C(27)H(24)N(2)O·0.7H(2)O, the quinoline ring system is approximately planar, with a maximum deviation of 0.011?(1)?Å, and forms dihedral angles of 74.70?(4) and 80.14?(4)° with the phenyl and benzene rings, respectively. In the crystal, the mol-ecules are linked to the water mol-ecules via inter-molecular O-H?N hydrogen bonds and further stabilized by C-H?? inter-actions involving the centroid of the benzene ring of the quinoline group. This benzene ring is observed to form a ?-? inter-action with an adjacent pyridine ring [centroid-centroid distance = 3.7120?(6)?Å].

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3-Dimethyl-amino-1-(4-methyl-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(12)H(15)NO, the C=C and C=O functional groups and the benzene ring are involved in an extended conjugated system. The mol-ecules are essentially planar with a maximal deviation from planarity for the non-H atoms of 0.062?(2)?Å.

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(E)-3-[4-(Dimethyl-amino)phen-yl]-1-(4-methyl-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(18)H(19)NO, the dihedral angle between 4-methyl-phenyl and 4-(dimethyl-amino)phenyl rings is 45.5?(3)°. The C-C=C-C torsion angle of 173.8?(3)° indicates that the mol-ecule adopts an E configuration. The dimethyl-amino group is nearly coplanar with the attached benzene ring, making a dihedral angle of 2.7?(3)°. Weak inter-molecular C-H?? inter-actions are observed in the crystal structure.

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(2E)-3-(6-Chloro-2-meth-oxy-quinolin-3-yl)-1-(2,4-di-methyl-quinolin-3-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title compound, C24H19ClN2O2, is bent, with the dihedral angle between the terminal quinoline ring systems being 63.30?(5)°. The quinolinyl residues are connected by an almost planar prop-2-en-1-one bridge (r.m.s. deviation = 0.022?Å), with the dihedral angles between this plane and the appended quinolinyl residues being 75.86?(7) and 38.54?(7)°. The C atom of the meth-oxy group is close to coplanar with its attached ring [deviation = 0.116?(2)?Å]. In the crystal, a three-dimensional architecture is constructed by meth-yl-carbonyl C-H?O inter-actions and ?-? inter-actions between centrosymmetrically related quinolinyl residues [centroid-to-centroid separations 3.5341?(10) and 3.8719?(9)?Å].

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(2E)-3-(4-Methyl-phen-yl)-1-(2-methyl-4-phenyl-quinolin-3-yl)prop-2-en-1-one monohydrate.

Project description:The title hydrate, C(26)H(21)NO·H(2)O, exhibits significant twists of the benzene ring [dihedral angle = 87.24?(6)°] and chalcone residue [C-C-C-C torsion angle = -94.46?(17)°] out of the plane through the quinoline ring system. The conformation about the C=C bond [1.341?(2)?Å] is E. The solvent water mol-ecule forms hydrogen bonds to carbonyl O and quinoline N atoms derived from two mol-ecules and through the application of a centre of inversion, a 16-membered {?HOH?OC(3)N}(2) synthon is formed to stabilize the resulting tetra-meric (two organic mol-ecules plus two water mol-ecules) aggregate. These are connected into a two-dimensional array via two C-H?O contacts, also involving the water mol-ecule. The layers stack along the c axis, being linked by C-H?? inter-actions.

| S-EPMC3009190 | biostudies-literature

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