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2-(4-Bromo-phen-yl)-2-oxoethyl 4-chloro-benzoate.

ABSTRACT: The asymmetric unit of the title compound, C(15)H(10)BrClO(3), consists of three crystallographically independent mol-ecules. The dihedral angles between the benzene rings in the three mol-ecules are 68.8?(2), 0.7?(3) and 66.1?(2)°. In the crystal, the three independent mol-ecules are inter-connected by C-H?O hydrogen bonds, leading to isolated trimers.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3151903 | biostudies-other | 2011 Jul

REPOSITORIES: biostudies-other

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2-(4-Bromo-phen-yl)-2-oxoethyl 4-chloro-benzoate.

Fun Hoong-Kun HK Yeap Chin Sing CS Garudachari B B Isloor Arun M AM Satyanarayan M N MN

Acta crystallographica. Section E, Structure reports online 20110618 Pt 7

The asymmetric unit of the title compound, C(15)H(10)BrClO(3), consists of three crystallographically independent mol-ecules. The dihedral angles between the benzene rings in the three mol-ecules are 68.8 (2), 0.7 (3) and 66.1 (2)°. In the crystal, the three independent mol-ecules are inter-connected by C-H⋯O hydrogen bonds, leading to isolated trimers. ...[more]

PMID: 21837113

Similar Datasets

Crystal structure of 2-(4-chloro-phen-yl)-2-oxoethyl 3-bromo-benzoate.

Project description:2-(4-Chloro-phen-yl)-2-oxoethyl 3-bromo-benzoate, C15H10BrClO3, was synthesized in a single-step reaction by condensation of 3-bromo-benzoic acid with 2-bromo-1-(4-chloro-phen-yl)ethanone in di-methyl-formamide in the presence of tri-ethyl-amine as a catalyst. The structure consists of an aryl ketone moiety linked to an aryl ester unit by a methyl-ene group. Both units are reasonably planar (r.m.s. deviations of 0.119 and 0.010?Å for the aryl ketone and aryl ester units, respectively) and are almost orthogonal, with an angle of 88.60?(3)° between them. In the crystal, mol-ecules form five separate sets of inversion dimers. Three of these are generated by two C-H?O inter-actions and a C-H?Br contact, and form chains along c and along the ab cell diagonal. In addition, two inversion-related ?-? stacking inter-actions between like aryl rings again form chains of mol-ecules but in this instance along the bc diagonal. These contacts generate infinite layers of mol-ecules parallel to (011) and stack the mol-ecules along the a-axis direction.

| S-EPMC4257351 | biostudies-literature

2-(4-Bromo-phen-yl)-2-oxoethyl 4-bromo-benzoate.

Project description:The asymmetric unit of the title compound, C(15)H(10)Br(2)O(3), consists of three crystallographically independent mol-ecules (A, B and C). The phenyl rings in mol-ecules A, B and C make dihedral angles of 6.1?(3), 3.2?(2) and 54.6?(2)° to each other, respectively. In the crystal, mol-ecules are linked into two-dimensional layers parallel to the ab plane by inter-molecular C-H?O hydrogen bonds. The crystal structure is further stabilized by C-H?? inter-actions. The studied crystal is an inversion twin, the refined ratio of the twin components being 0.128?(8):0.872?(8).

| S-EPMC3152043 | biostudies-literature

2-(4-Methyl-phen-yl)-2-oxoethyl 3-bromo-benzoate.

Project description:The mol-ecule of the title compound, C16H13BrO3, is built of two approximately planar fragments, viz. 3-bromo-benzoate [maximum deviation = 0.055?(2)?Å and 2-oxo-2-p-tolyl-ethyl [maximum deviation = 0.042?(2)?Å], inclined by 46.51?(7)°. In the crystal, weak C-H?O hydrogen bonds and Br?Br contacts [3.6491?(7)?Å] connect the mol-ecules into infinite layers parallel to (-221).

| S-EPMC3589039 | biostudies-literature

2-(4-Chloro-phen-yl)-2-oxoethyl 4-methyl-benzoate.

Project description:In the title compound, C(16)H(13)ClO(3), the dihedral angle between the benzene rings is 80.74?(8)°. In the crystal, C-H?O hydrogen bonds link the mol-ecules to form C(11) chains propagating in [010].

| S-EPMC3247425 | biostudies-literature

2-(4-Bromo-phen-yl)-2-oxoethyl 4-meth-oxy-benzoate.

Project description:In the title compound, C(16)H(13)BrO(4), the benzene rings are almost perpendicular to each other, making a dihedral angle of 84.07?(8)°. In the crystal, the mol-ecules are linked into chains along the a axis via inter-molecular C-H?O hydrogen bonds. A C-H?? inter-action is also observed.

| S-EPMC3120282 | biostudies-literature

2-(4-Bromo-phen-yl)-2-oxoethyl 4-hy-droxy-benzoate.

Project description:In the title compound, C(15)H(11)BrO(4), the dihedral angle between the aromatic rings is 66.77?(8)°. In the crystal, O-H?O, C-H?Br and C-H?O hydrogen bonds link the mol-ecules, forming layers lying parallel to (101). The crystal packing is further consolidated by C-H?? inter-actions and ?-? stacking inter-actions [centroid-centroid distance = 3.5476?(7)?Å].

| S-EPMC3247591 | biostudies-literature

2-(4-Chloro-phen-yl)-2-oxoethyl 3-(trifluoro-meth-yl)benzoate.

Project description:In the title compound, C(16)H(10)ClF(3)O(3), the two benzene rings are slightly twisted from each other, with a dihedral angle of 15.50?(8)° between the planes. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into a layer parallel to the bc plane.

| S-EPMC3152104 | biostudies-literature

2-(4-Chloro-phen-yl)-2-oxoethyl 3,4-dimeth-oxy-benzoate.

Project description:In the title compound, C(17)H(15)ClO(5), the benzene rings forms a dihedral angle of 74.45?(10)°. In the crystal, mol-ecules are linked into C(13) chains along [011] via C-H?O hydrogen bonds. The crystal packing also features short Cl?Cl contacts of 3.1253?(10)?Å.

| S-EPMC3238996 | biostudies-literature

2-(4-Chloro-phen-yl)-2-oxoethyl 4-hy-droxy-benzoate.

Project description:The title compound, C(15)H(11)ClO(4), consists of a chloro-benzene ring and a phenol ring which are linked together by a 1,4-dioxo-2-oxabutane-1,4-diyl group. The dihedral angle between the chloro-benzene and phenol rings is 65.70?(11)°. In the crystal, inter-molecular O-H?O hydrogen bonds link the mol-ecules into chains along [010].

| S-EPMC3201459 | biostudies-literature

2-(4-Chloro-phen-yl)-2-oxoethyl 2-meth-oxy-benzoate.

Project description:In the title compound, C(16)H(13)ClO(4), the two benzene rings make a dihedral angle of 86.38 (8)°. In the crystal, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules to form columns along the a axis. The mol-ecules are also stabilized by a π-π stacking inter-action, with a centroid-centroid distance of 3.7793 (10) Å between the inversion-related benzene rings.

| S-EPMC3151969 | biostudies-literature

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