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(E)-3-[5-(Di-phenyl-amino)-thio-phen-2-yl]-1-(pyridin-3-yl)prop-2-en-1-one.

ABSTRACT: In the title compound, C24H18N2OS, the pyridine and the two phenyl rings are oriented at dihedral angles of 10.1?(5), 71.7?(6) and 68.7?(5)°, respectively, to the central thio-phene ring. In the crystal, pairs of weak C-H?O hydrogen bonds link inversion-related mol-ecules, forming dimers. The dimers are linked by further weak C-H?O hydrogen bonds, forming chains running along the a-axis direction.

SUBMITTER: Li R

PROVIDER: S-EPMC3884491 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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(E)-3-[5-(Di-phenyl-amino)-thio-phen-2-yl]-1-(pyridin-3-yl)prop-2-en-1-one.

Li Rui R Li Dan-Dan DD Wu Jie-Ying JY

Acta crystallographica. Section E, Structure reports online 20130810 Pt 9

In the title compound, C24H18N2OS, the pyridine and the two phenyl rings are oriented at dihedral angles of 10.1 (5), 71.7 (6) and 68.7 (5)°, respectively, to the central thio-phene ring. In the crystal, pairs of weak C-H⋯O hydrogen bonds link inversion-related mol-ecules, forming dimers. The dimers are linked by further weak C-H⋯O hydrogen bonds, forming chains running along the a-axis direction. ...[more]

PMID: 24427043

Similar Datasets

Crystal structure of (2E)-3-[4-(di-methyl-amino)-phen-yl]-1-(thio-phen-2-yl)prop-2-en-1-one.

Project description:The equimolar reaction between 4-(di-methyl-amino)-benzaldehyde and 2-acetyl-thio-phene in basic ethano-lic solution yields the title compound, C15H15NOS, whose mol-ecular structure matches the asymmetric unit. The mol-ecule is not planar, the dihedral angle between the aromatic and the thio-phene rings being 11.4?(2)°. In the crystal, mol-ecules are linked by C-H?O and weak C-H?S inter-actions along [100], forming R22 (8) rings, and by weak C-H?O inter-actions along [010], forming chains with a C(6) graph-set motif. In addition, mol-ecules are connected into centrosymmetric dimers by weak C-H?? inter-actions, as indicated by the Hirshfeld surface analysis. The most important contributions for the crystal structure are the H?H (46.50%) and H?C (23.40%) inter-actions. The crystal packing resembles a herringbone arrangement when viewed along [100]. A mol-ecular docking calculation of the title compound with the neuraminidase enzyme was carried out. The enzyme shows (ASN263)N-H?O, (PRO245)C-H?Cg(thio-phene ring) and (AGR287)C-H?N inter-molecular inter-actions with the title compound. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0181?(8).

| S-EPMC5382602 | biostudies-literature

(E)-1-(2-Amino-phen-yl)-3-(thio-phen-2-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title heteroaryl chalcone derivative, C13H11NOS, exists in a trans-configuaration and is almost planar with a dihedral angle of 3.73?(8)° between the phenyl and thio-phene rings. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal, two adjacent mol-ecules are linked into a dimer in an anti-parallel face-to-face manner by a pair of C-H?O inter-actions. Neighboring dimers are further linked into chains along the c-axis direction by N-H?N hydrogen bonds.

| S-EPMC3772449 | biostudies-literature

(E)-1-(4-Amino-phen-yl)-3-(pyridin-3-yl)prop-2-en-1-one.

Project description:The title chalcone derivative, C(14)H(12)N(2)O, consists of 4-amino-phenyl and pyridine rings bridged by a prop-2-en-1-one unit and exists in a trans configuration with respect to the C=C double bond. The mol-ecule is slightly twisted with a dihedral angle of 29.38?(7)° between the benzene and pyridine rings. The prop-2-en-1-one bridge is nearly planar with an r.m.s. deviation of 0.0384?(1)?Å and makes dihedral angles of 15.40?(9) and 16.30?(9)°, respectively, with the benzene and pyridine rings. In the crystal, mol-ecules are linked by N-H?N and N-H?O hydrogen bonds into a layer parallel to the ab plane. A ?-? inter-action with a centroid-centroid distance of 3.6946?(10)?Å is also observed.

| S-EPMC3152058 | biostudies-literature

1-(3,4-Di-meth-oxy-phen-yl)-3-phenyl-prop-2-en-1-one.

Project description:In the title compound, C17H16O3, the dihedral angle between the mean planes of the benzene rings is 57.1?(1)°. The mean plane of the ketone group is twisted by 10.0?(5)° from that of the di-meth-oxy-phenyl ring. The two di-meth-oxy-phenyl groups are twisted slighly from the mean plane of the phenyl ring, with C-O-C-C torsion angles of 6.4?(2) and -7.9?(2)° [r.m.s. deviations = 0.15?(3) and 0.18?(3)?Å for the two methoxy C atoms]. In the crystal, weak centroid-centroid ?-? stacking inter-actions, with inter-centroid distances of 3.8939?(11) and 3.9430?(10)?Å are observed.

| S-EPMC3998479 | biostudies-literature

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

Project description:The title compound, C(26)H(20)N(2)O, belongs to a new family of organic two-photon absorption materials with triphenyl-amine and pyridine units. In the mol-ecule, the three benzene rings are arranged in a propeller-like fashion; the dihedral angles between the rings are 80.01?(14), 75.68?(13) and 56.93?(14)°. The pyridine ring is oriented at dihedral angles of 56.24?(14), 48.92?(15) and 22.02?(13)° with respect to the three benzene rings. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC3275176 | biostudies-literature

Crystal structures of (2E)-1-(3-bromo-thio-phen-2-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-one and (2E)-1-(3-bromo-thio-phen-2-yl)-3-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the mol-ecules of the title compounds, (2E)-1-(3-bromo-thio-phen-2-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-one, C14H11BrO2S, (I), which crystallizes in the space group P-1 with four independent mol-ecules in the asymmetric unit (Z' = 8), and (2E)-1-(3-bromo-thio-phen-2-yl)-3-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one, C15H13BrO3S, (II), which crystallizes with Z' = 8 in the space group I2/a, the non-H atoms are nearly coplanar. The mol-ecules of (I) pack with inversion symmetry stacked diagonally along the a-axis direction. Weak C-H?Br intra-molecular inter-actions in each of the four mol-ecules in the asymmetric unit are observed. In (II), weak C-H?O, bifurcated three-center inter-molecular inter-actions forming dimers along with weak C-H?? and ?-? stacking inter-actions are observed, linking the mol-ecules into sheets along [001]. A weak C-H?Br intra-molecular inter-action is also present. There are no classical hydrogen bonds present in either structure.

| S-EPMC4571368 | biostudies-literature

(E)-3-Dimethyl-amino-1-(2,5-dimethyl-thio-phen-3-yl)prop-2-en-1-one.

Project description:In the title compound, C(11)H(15)NOS, the 3-(dimethyl-amino)-prop-2-en-1-one unit is approximately planar [maximum deviation = 0.0975?(14)?Å] and its mean plane of seven non-H atoms makes a dihedral angle of 6.96?(10)° with the thio-phene ring. In the crystal, mol-ecules are linked by pairs of C-H?O hydrogen bonds into inversion dimers with R(2) (2)(14) ring motifs. The dimers are stacked along the c axis through C-H?? inter-actions. The two methyl groups, attached to the thio-phene ring and the amino N atom, are each disordered over two orientations, with site-occupancy ratios of 0.59?(4):0.41?(4) and 0.74?(4):0.26?(4), respectively.

| S-EPMC3379305 | biostudies-literature

(2E)-3-(4-Methyl-phen-yl)-1-(pyridin-3-yl)prop-2-en-1-one.

Project description:The title compound, C(15)H(13)NO, has two crystallographically independent mol-ecules in the asymmetric unit which differ principally in the periplanar angle formed by the benzene and pyridine rings [41.41?(3) and 17.92?(5)°]. The mol-ecules exhibit an E conformation between the keto group with respect to the olefin double bond.

| S-EPMC3415023 | biostudies-literature

1-Phenyl-3-(2,4,6-trimethoxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(18)H(18)O(4), a derivative of biologically active chalcones, the dihedral angle between the two rings is 7.43?(7)°. The molecule adopts an E configuration about the central olefinic bonds. In the crystal, there are no strong inter-actions between the mol-ecules.

| S-EPMC2971044 | biostudies-literature

1-Phenyl-3-(2,4,6-trimethoxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(18)H(18)O(4), the dihedral angle between the mean planes of the aromatic rings is 7.39 (6)°. The dihedral angles between the linking C-C=C-C plane and the phenyl and benzene rings are 11.27 (5) and 4.20 (5)°, respectively.

| S-EPMC2971127 | biostudies-literature

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