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(E)-Methyl 2-benzyl-3-o-tolyl-acrylate.

ABSTRACT: In the title compound, C(18)H(18)O(2), the methyl acrylate substituent adopts an extended E conformation with all torsion angles close to 180°. The mean plane of the acrylate unit and the phenyl ring are approximately orthogonal to each other, making a dihedral angle of 81.40?(6)°. The position of the carbonyl group with respect to the olefinic double bond is typically S-trans. The crystal packing is stabilized by inter-molecular C-H?? inter-actions.

SUBMITTER: Karthikeyan S

PROVIDER: S-EPMC3344426 | BioStudies | 2012-01-01T00:00:00Z

REPOSITORIES: biostudies

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Ethyl 3-[2-(3,4-dimeth-oxy-benz-yl)-1-phenyl-sulfonyl-1H-indol-3-yl]acrylate chloro-form hemisolvate.

Project description:In the title compound, C(28)H(27)NO(6)S·0.5CHCl(3), the ethyl acrylate substituent adopts an extented conformation with all torsion angles close to 180°. The chloro-form solvent mol-ecule is disordered across an inversion centre and is therefore half occupied. The mol-ecular packing is controlled by inter-molecular C-H?O inter-actions.

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Methyl (E)-3-(2-formyl-phen-oxy)acrylate.

Project description:In the title compound, C11H10O4, the methyl acrylate sub-stituent adopts an extended E conformation with all torsion angles close to 180°. The conformation of the keto group with respect to the olefinic double bond is typically S-trans. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds, forming inversion dimers with an R 2 (2)(8) graph-set motif. The dimers are further linked via C-H?O hydrogen bonds, forming chains along [001], which enclose R 3 (2)(16) graph-set ring motifs. The keto group O atomaccepts two C-H?O interactions.

1000-01-01 | S-EPMC4051041 | BioStudies

1-Benzyl-3,5-bis-[(E)-3-thienyl-methyl-idene]piperidin-4-one.

Project description:In the title mol-ecule, C(22)H(19)NOS(2), the piperidine ring adopts an envelope conformation with the benzyl substituent in an equatorial position. Each of the olefinic double bonds has an E configuration. The dihedral angle between the two thio-phene rings is 1.55?(18)°. The thio-phene rings form angles of 72.21?(14) and 73.43?(14)° with the phenyl ring. Both thio-phene rings are disordered over two orientations [occupancy ratios of 0.799?(1):0.201?(1)] at 180° from one another. In the crystal, weak inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions help to stabilize the packing.

1000-01-01 | S-EPMC3052058 | BioStudies

(Z)-Ethyl 3-(2,4-difluoro-anilino)-2-(4-methoxy-phen-yl)acrylate.

Project description:The title compound, C(18)H(17)F(2)NO(3), consists of three individually planar subunits, namely two benzene rings and one amino-acrylate group. The amino-acrylate group forms dihedral angles of 5.92?(7) and 50.21?(6)° with the difluoro and methoxy benzene rings, respectively. The dihedral angle between the two benzene rings is 55.25?(7)°. The mol-ecules exhibit intra-molecular N-H?O and N-H?F inter-actions and form a three-dimensional network via inter-molecular C-H?O and C-H?? hydrogen bonds.

1000-01-01 | S-EPMC2959944 | BioStudies

(4-Methyl-piperazin-1-yl)(2,3,4-tri-meth-oxy-benzyl-idene)amine.

Project description:In the title compound, C15H23N3O3, the piperazine ring is in a slightly distorted chair conformation and is twisted from the mean plane of the benzene ring making a dihedral angle of 14.94?(6)°. The 4-meth-oxy substituent is almost co-planar with the benzene ring [C-C-O-C torsion angle = 5.4?(1)°], while the meth-oxy groups at positions 2 and 3 [C-C-O-C torsion angles of 122.6?(4) and -66.1?(4)°, respectively] are twisted away from the mean plane of the benzene ring in anti-clinical and synclinical conformations, respectively. No classical hydrogen bonds or any weak inter-molecular inter-actions are observed in the crystal structure.

1000-01-01 | S-EPMC3998554 | BioStudies

(E)-Ethyl 3-(4-fluoro-anilino)-2-(4-methoxy-phen-yl)acrylate.

Project description:In the title compound, C(18)H(18)FNO(3), the dihedral angles between the two benzene rings and the plane through the acrylate group and the fluoro-phenyl ring are 61.58?(8) and 13.33?(9)°, respectively. Mol-ecules are linked into ribbons through C-H?O and N-H?O hydrogen bonds, and further linked by C-H?? inter-actions, forming a three-dimensional network.

1000-01-01 | S-EPMC2959879 | BioStudies

Crystal structure of benzyl N'-[(1E,4E)-1,5-bis-(4-meth-oxy-phen-yl)penta-1,4-dien-3-yl-idene]hydrazine-1-carbodi-thio-ate.

Project description:In the title hydrazinecarbodi-thio-ate derivative, C27H26N2O2S2, the asymmetric unit is comprised of four mol-ecules (Z = 8 and Z' = 4). The 4-meth-oxy-phenyl rings are slightly twisted away from their attached olefinic double bonds [torsion angles = 5.9?(4)-19.6?(4)°]. The azomethine double bond has an s-trans configuration relative to one of the C=C bonds and an s-cis configuration relative to the other [C=C-C= N = 147.4?(6)-175.7?(2) and 15.3?(3)-37.4?(7)°, respectively]. The torsion angles between the azomethine C=N double bond and hydrazine-1-carbodi-thio-ate moiety indicate only small deviations from planarity, with torsion angles ranging from 0.9?(3) to 6.9?(3)° and from 174.9?(3) to 179.7?(2)°, respectively. The benzyl ring and the methyl-enesulfanyl moiety are almost perpendicular to each other, as indicated by their torsion angles [range 93.7?(3)-114.6?(2)°]. In the crystal, mol-ecules are linked by C-H?O, N-H?S and C-H??(ring) hydrogen-bonding inter-actions into a three-dimensional network. Structural details of related benzyl hydrazine-1-carbodi-thio-ate are surveyed and compared with those of the title compound.

2019-01-01 | S-EPMC6829705 | BioStudies

Ethyl (2Z)-3-oxo-2-(3,4,5-tri-meth-oxy-benzyl-idene)butano-ate.

Project description:In the title compound, C16H20O6, the conformation about the C=C double bond [1.344?(2)?Å] is Z. With respect to this bond, the ketone is almost coplanar [C-C-C-O torsion angle = -179.60?(10)°] and the ester is almost perpendicular [C-C-C-O = 78.42?(13)°]. The meth-oxy substituents of the central benzene ring are either almost coplanar [C-C-O-C = 3.54?(15) and 177.70?(9)°] or perpendicular [C-C-O-C = 80.08 12)° for the central substituent]. In the crystal, the three-dimensional architecture features C-H?O and ?-? [inter-centroid distance = 3.6283?(6)?Å] inter-actions.

1000-01-01 | S-EPMC3884456 | BioStudies

1-Methyl-3,5-bis-[(E)-(3-methyl-2-thienyl)methyl-ene]piperidin-4-one monohydrate.

Project description:In the title mol-ecule, C(18)H(19)NOS(2)·H(2)O, the piperidine ring adopts an envelope conformation with the methyl substituent in an equatorial position. Each of the olefinic double bonds has an E configuration. The dihedral angle between the two thio-phene rings is 6.04?(14)°. The water mol-ecule forms two donor inter-actions, one with the carbonyl O atom and the other to the hetero N atom. The centrosymmetric {C(18)H(19)NOS(2)·H(2)O}(2) pairs thus formed are linked into a supra-molecular chain via C-H?O(water) contacts.

1000-01-01 | S-EPMC2968964 | BioStudies

1-(2,4-Di-nitro-phen-yl)-2-[(E)-(3,4,5-tri-meth-oxy-benzyl-idene)]hydrazine.

Project description:Mol-ecules of the title compound, C16H16N4O7, are not planar with a dihedral angle of 5.50?(11)° between the substituted benzene rings. The two meta-meth-oxy groups of the 3,4,5-tri-meth-oxy-benzene moiety lie in the plane of the attached ring [Cmeth-yl-O-C-C torsion angles -0.1?(4)° and -3.7?(3)°] while the para-meth-oxy substituent lies out of the plane [Cmeth-yl-O-C-C, -86.0?(3)°]. An intra-molecular N-H?O hydrogen bond involving the 2-nitro substituent generates an S(6) ring motif. In the crystal structure, mol-ecules are linked by weak C-H?O inter-actions into screw chains, that are arranged into a sheet parallel to the bc plane. These sheets are connected by ?-? stacking inter-actions between the nitro and meth-oxy substituted aromatic rings with a centroid-centroid separation of 3.9420?(13)?Å. C-H?? contacts further stabilize the two-dimensional network.

1000-01-01 | S-EPMC3998339 | BioStudies

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