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(2E)-1-(2,6-Dichloro-3-fluoro-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

ABSTRACT: There are two independent mol-ecules in the asymmetric unit of the title compound, C(16)H(11)Cl(2)FO(2). The F atom equally populates both meta positions of the 6-dichloro-3-fluoro-phenyl ring in each mol-ecule, resulting in 0.5 occupancy for both the F and H atoms in these positions. The dihedral angle between the mean planes of the benzene rings are 77.5?(2) and 89.8?(8)°in the two mol-ecules. In the crystal, weak C-H?F and C-H?O inter-actions involving the half-occupied H and F atoms are observed. Weak ?-? stacking inter-actions [centroid-centroid distance = 3.150?(2)?Å] also contribute to the crystal stability.

SUBMITTER: Praveen AS

PROVIDER: S-EPMC3344105 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

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(2E)-1-(2,6-Dichloro-3-fluoro-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Praveen A S AS Jasinski Jerry P JP Golen James A JA Yathirajan H S HS Narayana B B

Acta crystallographica. Section E, Structure reports online 20120324 Pt 4

There are two independent mol-ecules in the asymmetric unit of the title compound, C(16)H(11)Cl(2)FO(2). The F atom equally populates both meta positions of the 6-dichloro-3-fluoro-phenyl ring in each mol-ecule, resulting in 0.5 occupancy for both the F and H atoms in these positions. The dihedral angle between the mean planes of the benzene rings are 77.5 (2) and 89.8 (8)°in the two mol-ecules. In the crystal, weak C-H⋯F and C-H⋯O inter-actions involving the half-occupied H and F atoms are obse ...[more]

PMID: 22606108

Similar Datasets

(2E)-1-(2,6-Dichloro-3-fluoro-phen-yl)-3-phenyl-prop-2-en-1-one.

Project description:In the title compound, C(15)H(9)Cl(2)FO, the F atom shows positional disorder over two positions, with site-occupancy factors of 0.747?(4) and 0.253?(4). The dihedral angle between the rings is 86.37?(10)°. In the crystal, C-H?O contacts connect the mol-ecules into chains along the c axis. The shortest inter-centroid distance between two aromatic systems is 3.6686?(12)?Å and is apparent between the halogenated rings.

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(2E)-3-[4-(Benz-yloxy)phen-yl]-1-(2,6-dichloro-3-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C22H15Cl2FO2, a chalcone derivative featuring a threefold-halogenated aromatic substituent, the conformation about the C=C bond is E. In the crystal C-H⋯F and C-H⋯Cl contacts connect the mol-ecules into undulating sheets parallel to (101). In addition, C-H⋯π inter-actions are also present.

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(2E)-1-(2,6-Dichloro-3-fluoro-phen-yl)-3-(4-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(8)Cl(2)F(2)O, the C=C double bond is in the E configuration. In the cyrstal, C-H?O hydrogen bonds connect the mol-ecules into chains along the c axis. A ?-? inter-action of 3.628?(1)?Å is also observed between two polyhalogenated benzene rings. The dichloro-substituted ring exhibits partial disorder over two sets of sites, with site-occupancy factors of 0.573?(3) and 0.427?(3).

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

Project description:In the title compound, C(18)H(16)Cl(2)O(4), the dihedral angle between the benzene rings is 82.40 (4)°. The meth-oxy groups at both meta positions of the 3,4,5-trimeth-oxy-phenyl ring are slightly twisted from the aromatic ring [C-O-C-C = -166.60 (8) and -6.18 (13)°], whereas the meth-oxy group at the para position is almost perpendicular [C-O-C-C = 112.08 (9)°]. The ketone O atom is connected to the 2,4-dichloro-phenyl group through a C(ar)-C(ar)-C-O (ar = aromatic) torsion angle of -116.43 (9)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds into infinite chains along the b axis. The crystal structure also features C-H⋯π inter-actions.

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

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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.

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2,4-Dichloro-6-[2-meth-oxy-4-(prop-2-en-1-yl)phen-oxy]-1,3,5-triazine.

Project description:The title compound, C(13)H(11)Cl(2)N(3)O(2), was obtained by the reaction of eugenol and cyanuric chloride. The dihedral angle between the benzene and triazine rings is 87.56?(4)°. Two C atoms of the allyl group are disordered over two sites in a 0.72?(2):0.28?(2) ratio.

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(2E)-3-(2-Fluoro-phen-yl)-1-(4-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compouund, C(15)H(10)F(2)O, the mol-ecule exists in an E conformation with respect to the C=C bond [1.3382 (16) Å]. The dihedral angle between the fluoro-substituted benzene rings is 6.80 (6)° and the whole mol-ecule is roughly planar (r.m.s. deviation for the non-H atoms = 0.069 Å). In the crystal, mol-ecules are linked by C-H⋯F and C-H⋯O inter-actions into sheets lying parallel to the bc plane.

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(2E)-3-[4-(1H-Benzimidazol-2-ylmeth-oxy)phen-yl]-1-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(24)H(20)N(2)O(3), the mean plane of the benzimidazole unit makes dihedral angles of 79.88?(11) and 85.44?(12)° with the benzene and 4-meth-oxy-benzene rings, respectively. The benzene and 4-meth-oxy-benzene rings maske a dihedral angle of 16.10?(14)°. A pair of inter-molecular N-H?O hydrogen bonds connects adjacent mol-ecules into an inversion dimer, generating an R(2) (2)(26) ring motif. The crystal structure is further stabilized by C-H?? inter-actions.

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