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(2E)-3-(3-Bromo-phen-yl)-1-(4-chloro-phen-yl)prop-2-en-1-one: a non-merohedral twin.

ABSTRACT: In the title compound, C(15)H(10)BrClO, the mol-ecule adopts an E configuration with respect to the C=C double bond and the dihedral angle between the aromatic ring planes is 3.98?(16)°. In the crystal, inversion dimers linked by pairs of C-H?O bonds are seen and weak ?-? stacking [centroid-centroid separation = 3.8776?(19)?Å] may further consolidate the structure. The crystal studied was a non-merohedral twin with a ratio of the twin components of 0.9093?(13):0.0907?(13). The twin operation is a twofold rotation around c*.

SUBMITTER: Li H

PROVIDER: S-EPMC2977300 | biostudies-literature | 2009 Jul

REPOSITORIES: biostudies-literature

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(2E)-3-(3-Bromo-phen-yl)-1-(4-chloro-phen-yl)prop-2-en-1-one: a non-merohedral twin.

Li Hongqi H Kamath K Prakash KP Narayana B B Yathirajan H S HS Harrison William T A WT

Acta crystallographica. Section E, Structure reports online 20090718 Pt 8

In the title compound, C(15)H(10)BrClO, the mol-ecule adopts an E configuration with respect to the C=C double bond and the dihedral angle between the aromatic ring planes is 3.98 (16)°. In the crystal, inversion dimers linked by pairs of C-H⋯O bonds are seen and weak π-π stacking [centroid-centroid separation = 3.8776 (19) Å] may further consolidate the structure. The crystal studied was a non-merohedral twin with a ratio of the twin components of 0.9093 (13):0.0907 (13). The twin operation is ...[more]

PMID: 21583601

Similar Datasets

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

Project description:In the title compound, C(15)H(10)BrClO, the dihedral angle between mean planes of the bromo- and chloro-substituted benzene rings is 46.2?(2)° compared to 45.20?(9)° in the structure with the Cl substituent in the meta position of the aromatic ring. The dihedral angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 4-bromo-phenyl and 3-chloro-phenyl rings are 28.7?(5) and 24.2?(4)°, respectively. In the crystal, weak inter-molecular C-H?? inter-actions occur.

| S-EPMC2980037 | biostudies-literature

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

Project description:In the title compound, C(15)H(10)BrClO, the dihedral angle between the mean planes of the benzene rings in the ortho-bromo- and para-chloro-substituted rings is 70.5 (6)°. The dihedral angles between the mean plane of the prop-2-en-1-one group and the mean planes of the benzene rings in the 4-chloro-phenyl and 2-bromo-phenyl rings are 14.9 (3) and 63.3 (8)°, respectively. In the crystal, inversion dimers linked by pairs of weak C-H⋯O interactions are observed as well as aromatic π-π stacking inter-actions.

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

Project description:The title compound, C(15)H(10)Br(2)O, is a chalcone with 2-bromo-phenyl and 4-bromo-phenyl rings bonded to opposite sides of a propenone group. The dihedral angle between mean planes of the benzene rings is 71.3 (1)°. The angle between the mean plane of the prop-2-ene-1-one group and the mean planes of the 2-bromo-phenyl and 4-bromo-phenyl rings are 64.2 (9) and 71.3 (1)°, respectively. A weak inter-molecular C-H⋯O inter-action and two weak C-Br⋯π inter-actions are observed, which contribute to the stability of the crystal packing.

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(2E)-1-(3-Chloro-phen-yl)-3-(4-chloro-phen-yl)prop-2-en-1-one.

Project description:The title compound, C(15)H(10)Cl(2)O, is a chalcone with 3-chloro-phenyl and 4-chloro-phenyl substituents bonded at the opposite ends of a propenone group, the biologically active region. The dihedral angle between mean planes of these two chloro-substituted benzene rings is 46.7?(7)° compared to 46.0?(1) and 32.4?(1)° in similar published sructures. The angles between the mean plane of the prop-2-en-1-one group and the mean planes of the 3-chloro-phenyl and 4-chloro-phenyl rings are 24.1?(2) and 29.63°, respectively. While no classical hydrogen bonds are present, weak inter-molecular C-H??-ring inter-actions are observed, which contribute to the stability of crystal packing.

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(2E)-3-(2-Bromo-phen-yl)-1-(5-bromo-thio-phen-2-yl)prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C13H8Br2OS, contains two mol-ecules, in which the dihedral angles between the thio-phene and benzene rings are 10.5 (3) and 33.2 (4)°. There are no significant directional inter-actions in the crystal.

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(2E)-1-(4-Chloro-phen-yl)-3-(4-nitro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C15H10ClNO3, a substituted chalcone, the dihedral angle between the benzene rings is 5.1 (7)°. The nitro group makes a dihedral angle of 12.5 (3)° with the benzene ring to which it is attached. In the crystal, weak C-H⋯O inter-actions link the mol-ecules into a one-dimensional array along [010]. The crystal studied was an inversion twin, with a refined ratio for the twin components of 0.6060 (9):0.3939 (1).

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(2E)-1-(3-Chloro-phen-yl)-3-phenyl-prop-2-en-1-one.

Project description:In the title compound, C(15)H(11)ClO, the dihedral angle between the mean planes of the benzene ring and the chloro-substituted benzene ring is 48.8 (3)°. The dihedral angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 3-chloro-phenyl and benzene rings are 27.0 (4) and 27.9 (3)°, respectively. In the crystal, weak inter-molecular C-H⋯π-ring inter-actions occur.

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(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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(2E)-3-(4-Chloro-phen-yl)-1-(4-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(11)ClO(2), the dihedral angle between the mean planes of the chloro-benzene and hy-droxy-benzene rings is 6.5 (6)°. The mean plane of the prop-2-en-1-one group makes an angle of 18.0 (1)° with the hy-droxy-phenyl ring and 11.5 (1)° with the chloro-phenyl ring. The crystal packing is stabilized by inter-molecular O-H⋯O hydrogen bonds, weak C-H⋯O, C-H⋯π and π-π stacking inter-actions [centroid-centroid distances = 3.7771 (7) and 3.6917 (7) Å].

| S-EPMC3099984 | biostudies-literature

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