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(2E)-1-(3-Bromo-phen-yl)-3-(4,5-dimeth-oxy-2-nitro-phen-yl)prop-2-en-1-one.

ABSTRACT: In the title compound, C(17)H(14)BrNO(5), the dihedral angle between the 3-bromo-substituted benzene ring and the 4,5-dimeth-oxy-2-nitro-phenyl ring is 15.2?(1)°. The dihedral angles between the mean plane of the propenone group and the mean planes of the 3-bromo-substituted benzene and 4,5-dimeth-oxy-2-nitro-phenyl rings are 6.9?(6) and 20.5?(5)°, respectively. Weak inter-molecular C-H?O inter-actions contribute to crystal stability and ?-? inter-actions [centroid-centroid distances = 3.7072?(18) and 3.6326?(18)?Å] are also observed.

SUBMITTER: Jasinski JP

PROVIDER: S-EPMC3009291 | biostudies-other | 2010

REPOSITORIES: biostudies-other

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(2E)-1-(3-Bromo-phen-yl)-3-(4,5-dimeth-oxy-2-nitro-phen-yl)prop-2-en-1-one.

Jasinski Jerry P JP Butcher Ray J RJ Chidan Kumar C S CS Yathirajan H S HS Mayekar A N AN

Acta crystallographica. Section E, Structure reports online 20101023 Pt 11

In the title compound, C(17)H(14)BrNO(5), the dihedral angle between the 3-bromo-substituted benzene ring and the 4,5-dimeth-oxy-2-nitro-phenyl ring is 15.2 (1)°. The dihedral angles between the mean plane of the propenone group and the mean planes of the 3-bromo-substituted benzene and 4,5-dimeth-oxy-2-nitro-phenyl rings are 6.9 (6) and 20.5 (5)°, respectively. Weak inter-molecular C-H⋯O inter-actions contribute to crystal stability and π-π inter-actions [centroid-centroid distances = 3.7072 (1 ...[more]

PMID: 21589107

Similar Datasets

(2E)-1-(2,5-Dimeth-oxy-phen-yl)-3-(3-nitro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(17)H(15)NO(5), an intra-molecular C-H?O hydrogen bond generates an S(6) ring motif. The benzene rings form a dihedral angle of 6.45?(7)° with each other. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(8) loops. Adjacent dimers are further connected by C-H?O hydrogen bonds into an infinite chain along the [011] direction.

| S-EPMC3247450 | biostudies-literature

(2E)-1-(2-Bromo-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(16)H(13)BrO(2), two benzene rings form a dihedral angle of 44.3?(9)°. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains propagating in [010]. The crystal packing also exhibits short Br?Br contacts of 3.4787?(8)?Å. A comparison of the DFT-optimized gas-phase mol-ecular geometry with that in the crystal structure revealed only small differences.

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(2E)-1-(2-Bromo-phen-yl)-3-(3,4,5-trimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the chalcone title compound, C(18)H(17)BrO(4), the dihedral angle between the mean planes of the 2-bromo- and 3,4,5-trimethoxy-substituted benzene rings is 89.3?(1)°. The angles between the mean plane of the prop-2-en-1-one group and the 2-bromo-phenyl and 3,4,5-trimeth-oxy-phenyl ring planes are 59.7?(1) and 40.5?(8)°, respectively. While no classical hydrogen bonds are present, three weak inter-molecular C-H?O inter-actions and weak C-H?Br and C-H?Cg ?-ring stacking inter-actions [C-H?Cg distance = 3.377?(2)?Å] are observed, which contribute to the stability of crystal packing.

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(E)-1-(2-Bromo-phen-yl)-3-(2,5-dimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:The title compound, C(17)H(15)BrO(3), is a chalcone with the 2-bromo-phenyl and 2,5-dimeth-oxy-phenyl rings bonded at opposite ends of a propene group. The dihedral angle between the mean planes of the ortho-bromo and ortho,meta-dimeth-oxy-substituted benzene rings is 77.3?(1)°. The dihedral angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 2-bromo-phenyl and 2,5-dimeth-oxy-phenyl rings are 58.6?(1) and 30.7?(4)°, respectively. Weak C-H?O, C-H?Br and ?-? stacking inter-molecular inter-actions [centroid-centroid distance = 3.650?(2)?Å] are present in the structure.

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(E)-1-(3-Bromo-phen-yl)-3-(3,4-dimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:The mol-ecular structure of the title compound, C(17)H(15)BrO(3), consists of a bromo-phenyl and a 3,4-dimeth-oxy-phenyl group linked through a prop-2-en-1-one spacer. The C=C double bond displays an E conformation, while the carbonyl group shows an S-cis conformation relative to the double bond.

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(2E)-3-(3,4-Dimeth-oxy-phen-yl)-1-(2,5-dimethyl-thio-phen-3-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title compound, C(17)H(18)O(3)S, is essentially planar: the phenyl and thio-phene rings form a dihedral angle of 2.79?(10)° and they are inclined to the central propenone unit by 6.20?(15) and 4.78?(15)°, respectively. In the crystal, mol-ecules are connected into dimers via pairs of C-H?O inter-actions, generating R(2) (2)(14) motifs. ?-? stacking inter-actions between the thio-phene rings also occur, with a centroid-centroid distance of 3.8062?(12)?Å.

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(2E)-1-(5-Chloro-thio-phen-2-yl)-3-(2,3-dimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(13)ClO(3)S, the chloro-thio-phene and dimeth-oxy-phenyl groups are linked by a prop-2-en-1-one group. The C=C double bond exhibits an E conformation. The mol-ecule is non-planar, with a dihedral angle of 31.12?(5)° between the chloro-thio-phene and dimeth-oxy-phenyl rings. The meth-oxy group at position 3 is coplanar with the benzene ring to which it is attached, with a C-O-C-C torsion angle of -3.8?(3)°. The meth-oxy group attached at position 2 of the benzene ring is in a (+)synclinal conformation, as indicated by the C-O-C-C torsion angle of -73.6?(2)°. In the crystal, two different C-H?O inter-molecular inter-actions generate chains of mol-ecules extending along the b axis.

| S-EPMC3201439 | biostudies-literature

2-(3,4-Dimeth-oxy-phen-yl)-4,5-diphenyl-1-(prop-2-en-1-yl)-1H-imidazole.

Project description:In the title compound, C(26)H(24)N(2)O(2), the planar 1H-imidazole ring makes dihedral angles of 35.78?(4), 26.35?(5) and 69.75?(5)°, respectively, with the dimeth-oxy-phenyl ring and the phenyl rings in the 4- and 5-positions. In the crystal, C-H?O hydrogen bonds connect neighbouring mol-ecules, forming infinite chains running along the b axis. Furthermore, the crystal structure exhibits a C-H-?? inter-action between a methyl H atom and a phenyl ring from an adjacent mol-ecule.

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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

(2E)-1-(5-Bromo-thio-phen-2-yl)-3-(2,3,4-trimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(16)H(15)BrO(4)S, the thio-phene ring is not coplanar with the benzene ring; the dihedral angle between the two planes is 11.08?(12)°. The crystal structure is characterized by C-H?O inter-actions. Weak intra-molecular C-H?O hydrogen bonds also occur.

| S-EPMC3254417 | biostudies-literature

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