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1.  Crystal structure of 2-(4-chloro­phen­yl)-2-oxoethyl 3-bromo­benzoate 
Packing in the title keto ester compound is dominated by the formation of inversion dimers by both non-classical hydrogen bonds and offset π–π stacking inter­actions.
2-(4-Chloro­phen­yl)-2-oxoethyl 3-bromo­benzoate, C15H10BrClO3, was synthesized in a single-step reaction by condensation of 3-bromo­benzoic acid with 2-bromo-1-(4-chloro­phen­yl)ethanone in di­methyl­formamide in the presence of tri­ethyl­amine as a catalyst. The structure consists of an aryl ketone moiety linked to an aryl ester unit by a methyl­ene 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, mol­ecules form five separate sets of inversion dimers. Three of these are generated by two C—H⋯O inter­actions and a C—H⋯Br contact, and form chains along c and along the ab cell diagonal. In addition, two inversion-related π–π stacking inter­actions between like aryl rings again form chains of mol­ecules but in this instance along the bc diagonal. These contacts generate infinite layers of mol­ecules parallel to (011) and stack the mol­ecules along the a-axis direction.
doi:10.1107/S1600536814021643
PMCID: PMC4257351  PMID: 25484728
crystal structure; 2-(4-chloro­phen­yl)-2-oxoethyl 3-bromo­benzoate; synthesis; π–π inter­actions; inversion dimers
2.  2-(4-Chloro­phen­yl)-2-oxoethyl 4-hy­droxy­benzoate 
The title compound, C15H11ClO4, consists of a chloro­benzene 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 chloro­benzene and phenol rings is 65.70 (11)°. In the crystal, inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into chains along [010].
doi:10.1107/S1600536811037500
PMCID: PMC3201459  PMID: 22065030
3.  2-[2-(2-Chloro­phen­yl)-2-oxoeth­yl]-2,3-dihydro-1λ6,2-benzothia­zole-1,1,3-trione 
The asymmetric unit of the title compound, C15H10ClNO4S, contains two independent conformers wherein the 2-chloro­phenyl group in one is rotated by approximately 180° compared to the other mol­ecule. This affects the S—N—C—C(=O) and N—C—C(=O)—C torsion angles giving vlaues of −87.0 (2) and 158.7 (2)° in one mol­ecule and −104.3 (2) and −173.4 (2)° in the other. The benzisothia­zole ring systems in the two mol­ecules are essentially planar (r.m.s. deviations = 0.017 and 0.010 Å) and form dihedral angles of 73.53 (7) and 73.26 (6)° with the benzene rings. In the crystal, there are weak π–π inter­actions between the benzene rings of the benzisothia­zole groups and symmetry-related chloro­benzene rings with centroid–centroid distances of 3.6178 (13) and 3.6267 (15) Å. In addition, pairs of weak inter­molecular C—H⋯O hydrogen bonds form inversion dimers which are connected by further C—H⋯O hydrogen bonds into a three-dimensional network.
doi:10.1107/S1600536812036653
PMCID: PMC3435829  PMID: 22969675
4.  2-(4-Chloro­phen­yl)-2-oxoethyl 3,4-dimeth­oxy­benzoate 
In the title compound, C17H15ClO5, the benzene rings forms a dihedral angle of 74.45 (10)°. In the crystal, mol­ecules 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.
doi:10.1107/S1600536811048264
PMCID: PMC3238996  PMID: 22199845
5.  2-(4-Chloro­phen­yl)-2-oxoethyl 2-meth­oxy­benzoate 
In the title compound, C16H13ClO4, the two benzene rings make a dihedral angle of 86.38 (8)°. In the crystal, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules to form columns along the a axis. The mol­ecules are also stabilized by a π–π stacking inter­action, with a centroid–centroid distance of 3.7793 (10) Å between the inversion-related benzene rings.
doi:10.1107/S1600536811021246
PMCID: PMC3151969  PMID: 21837084
6.  2-[2-(3-Chloro­phen­yl)-2-oxoeth­yl]-4-hy­droxy-3-(3-meth­oxy­benzo­yl)-2H-1λ6,2-benzothia­zine-1,1-dione 
In the title mol­ecule, C24H18ClNO6S, the heterocyclic thia­zine ring adopts a half chair conformation with the S and N atoms displaced by 0.318 (3) and 0.387 (3) Å, respectively, on the opposite sides from the mean plane formed by the remaining ring atoms. The benzene rings of the benzothia­zin unit and meth­oxy­benzoyl group are more or less coplanar, the dihedral angle between the mean planes of these rings being 12.37 (10)° while the chloro­phenyl ring is inclined at 81.87 (4) and 73.30 (5)°, respectively, to these rings. The mol­ecular structure is consolidated by intra­molecular O—H⋯O and C—H⋯N inter­actions and the crystal packing is stabilized by weak inter­molecular C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812009014
PMCID: PMC3343952  PMID: 22590033
7.  2-(4-Bromo­phen­yl)-2-oxoethyl 2-methyl­benzoate 
In the title compound, C16H13BrO3, the dihedral angle formed between the bromo- and methyl-substituted benzene rings is 66.66 (8)°. In the crystal, mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonds, forming a two-dimensional network parallel to the ac plane. The crystal packing is further consolidated by C—H⋯π inter­actions.
doi:10.1107/S1600536811044564
PMCID: PMC3247503  PMID: 22220121
8.  2-(4-Bromo­phen­yl)-2-oxoethyl 4-meth­oxy­benzoate 
In the title compound, C16H13BrO4, the benzene rings are almost perpendicular to each other, making a dihedral angle of 84.07 (8)°. In the crystal, the mol­ecules are linked into chains along the a axis via inter­molecular C—H⋯O hydrogen bonds. A C—H⋯π inter­action is also observed.
doi:10.1107/S1600536811018988
PMCID: PMC3120282  PMID: 21754889
9.  2-(4-Bromo­phen­yl)-2-oxoethyl anthracene-9-carboxyl­ate 
In the title compound, C23H15BrO3, the anthracene ring system is essentially planar [maximum deviation = 0.29 (2) Å] and makes a dihedral angle of 5.74 (8)° with the mean plane of the bromo-substituted benzene ring. An intra­molecular C—H⋯O hydrogen bond generates an S(9) ring motif. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, forming a two-dimensional network parallel to the ac plane. π–π stacking inter­actions are observed between benzene rings [centroid–centroid distances = 3.5949 (14) and 3.5960 (13) Å].
doi:10.1107/S1600536812022684
PMCID: PMC3379439  PMID: 22719637
10.  2-(4-Bromo­phen­yl)-2-oxoethyl 4-methyl­benzoate 
The title compound, C16H13BrO3, consists of a toluene ring and a bromo­benzene ring which are linked together by a 2-oxopropyl acetate group. The dihedral angle formed between the toluene and bromo­benzene rings is 80.70 (7)°. In the crystal, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network.
doi:10.1107/S1600536811045272
PMCID: PMC3238827  PMID: 22199680
11.  2-(4-Bromo­phen­yl)-2-oxoethyl 2-meth­oxy­benzoate 
In the title mol­ecule, C16H13BrO4, the dihedral angle between the benzene rings is 85.92 (10)°. In the crystal, mol­ecules are linked into chains along [100] via weak inter­molecular C—H⋯O hydrogen bonds.
doi:10.1107/S1600536811023002
PMCID: PMC3152007  PMID: 21837114
12.  4-Chloro­phenyl 4-methyl­benzoate 
The crystal structure of the title compound (4CP4MBA), C14H11ClO2, resembles those of 3-chloro­phenyl 4-methyl­benzoate (3CP4MBA), 4-methyl­phenyl 4-methyl­benzoate (4MP4MBA), 4-methyl­phenyl 4-chloro­benzoate (4MP4CBA) and other aryl benzoates with similar bond parameters. The dihedral angle between the benzene rings in 4CP4MBA is 63.89 (8)°, compared with 71.75 (7)° in 3CP4MBA, 63.57 (5)° in 4MP4MBA and 51.86 (4)° in 4MP4CBA. In the crystal structure of the title compound, the mol­ecules are linked into an infinite chain along the a axis via C—H—O hydrogen bonds.
doi:10.1107/S1600536808021697
PMCID: PMC2962144  PMID: 21203226
13.  2-[2-(2-Bromo­phen­yl)-2-oxoeth­yl]-1λ6,2-benzothia­zole-1,1,3-trione 
The asymmetric unit of the title compound, C15H10BrNO4S, contains two different conformers in which the benzisothia­zole rings are essentially planar, with r.m.s. deviations of 0.012 and 0.017 Å. The mean planes of the benzene rings form dihedral angles 70.49 (13) and 72.79 (11)° with the benzisothia­zole rings. The orientation of the Br atoms in the two conformers exhibit the most pronounced difference, with opposing orientations in the two mol­ecules. The crystal structure is stabilized by π–π inter­actions between the benzene rings of the benzisothia­zole moieties of one mol­ecule and bromo­benzene rings of the other mol­ecule, with distances between the ring centroids of 3.599 (3) and 3.620 (3) Å, respectively. The crystal packing is further consolidated by pairs of weak inter­molecular C—H⋯O hydrogen bonds, which form inversion dimers.
doi:10.1107/S1600536812022428
PMCID: PMC3379449  PMID: 22719647
14.  2-(4-Fluoro­phen­yl)-2-oxoethyl 4-meth­oxy­benzoate 
In the title compound, C16H13FO4, the dihedral angle between the benzene rings is 84.28 (8)°. In the crystal, C—H⋯F and C—H⋯O hydrogen bonds link the mol­ecules to form a three-dimensional network. The crystal structure is consolidated by C—H⋯π inter­actions and short F⋯F contacts [2.7748 (14) Å] also occur.
doi:10.1107/S1600536811049233
PMCID: PMC3239086  PMID: 22199934
15.  2-(4-Chloro­phen­yl)-2-oxoethyl 3-(trifluoro­meth­yl)benzoate 
In the title compound, C16H10ClF3O3, the two benzene rings are slightly twisted from each other, with a dihedral angle of 15.50 (8)° between the planes. In the crystal, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into a layer parallel to the bc plane.
doi:10.1107/S1600536811020629
PMCID: PMC3152104  PMID: 21837005
16.  2-(2,4-Dichloro­phen­yl)-2-oxoethyl 4-meth­oxy­benzoate 
In the title compound, C16H12Cl2O4, the dihedral angle between the benzene rings is 70.11 (6)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds into a three-dimensional network. A C—H⋯π inter­action is also observed.
doi:10.1107/S1600536811048720
PMCID: PMC3239022  PMID: 22199870
17.  2-(4-Chloro­phen­yl)-2-oxoethyl 2,4-di­fluoro­benzoate 
The asymmetric unit of title compound, C15H9ClF2O3, consists of two crystallographically independent mol­ecules. The dihedral angle between the two terminal benzene rings in one mol­ecule is 7.92 (14)°, while that in the other mol­ecule is 73.50 (16)°. In the crystal, mol­ecules are stacked into columns along the b axis by inter­molecular C—H⋯O hydrogen bonds. A π–π inter­action with a centroid-to-centroid distance of 3.747 (2) Å further stabilizes the crystal structure.
doi:10.1107/S1600536811020630
PMCID: PMC3151833  PMID: 21837007
18.  3-[2-(4-Fluoro­phen­yl)-2-oxoeth­yl]-5,5-di­phenyl­imidazolidine-2,4-dione 
The title compound, C23H17FN2O3, crystallizes with two independent mol­ecules in the asymmetric unit. The mol­ecules are connected by pairs of N—H⋯O hydrogen bonds and have slightly different conformations, as indicated by the dihedral angles between the central imidazolidine-2,4-dione ring and its three substituents. In one mol­ecule, these are 60.56 (1) and 82.66 (9)° to the phenyl rings and 84.35 (16)° to the 2-(4-fluoro­phen­yl)-2-oxoethyl side chain. In the other mol­ecule, the corresponding angles are 66.35 (10), 84.94 (9) and 86.31 (16)°. In the crystal, weak C—H⋯O inter­actions leading to a three-dimensional supramolecular architecture.
doi:10.1107/S1600536814001743
PMCID: PMC3998365  PMID: 24764926
19.  2-(4-Bromo­phen­yl)-2-oxoethyl 4-chloro­benzoate 
The asymmetric unit of the title compound, C15H10BrClO3, consists of three crystallographically independent mol­ecules. The dihedral angles between the benzene rings in the three mol­ecules are 68.8 (2), 0.7 (3) and 66.1 (2)°. In the crystal, the three independent mol­ecules are inter­connected by C—H⋯O hydrogen bonds, leading to isolated trimers.
doi:10.1107/S1600536811022963
PMCID: PMC3151903  PMID: 21837113
20.  2-(4-Bromo­phen­yl)-2-oxoethyl 4-bromo­benzoate 
The asymmetric unit of the title compound, C15H10Br2O3, consists of three crystallographically independent mol­ecules (A, B and C). The phenyl rings in mol­ecules 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, mol­ecules are linked into two-dimensional layers parallel to the ab plane by inter­molecular C—H⋯O hydrogen bonds. The crystal structure is further stabilized by C—H⋯π inter­actions. The studied crystal is an inversion twin, the refined ratio of the twin components being 0.128 (8):0.872 (8).
doi:10.1107/S1600536811020654
PMCID: PMC3152043  PMID: 21836992
21.  2-(4-Bromo­phen­yl)-2-oxoethyl 4-hy­droxy­benzoate 
In the title compound, C15H11BrO4, 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 mol­ecules, forming layers lying parallel to (101). The crystal packing is further consolidated by C—H⋯π inter­actions and π–π stacking inter­actions [centroid–centroid distance = 3.5476 (7) Å].
doi:10.1107/S1600536811040311
PMCID: PMC3247591  PMID: 22219896
22.  2-(4-Fluoro­phen­yl)-2-oxoethyl 3-(trifluoro­meth­yl)benzoate 
In the title compound, C16H10F4O3, the fluoro­form group is disordered over two orientations with an occupancy ratio of 0.834 (4):0.166 (4). The dihedral angle between the two aromatic rings is 20.34 (9)°. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into layers lying parallel to the bc plane.
doi:10.1107/S160053681103947X
PMCID: PMC3247575  PMID: 22219880
23.  Methyl 2-[(carbamoyl­amino)­imino]-2-(3-{1-[(carbamoyl­amino)­imino]-2-meth­oxy-2-oxoeth­yl}phen­yl)acetate ethanol monosolvate monohydrate 
In the title compound, C14H16N6O6·C2H6O·H2O, both substit­uents of the benzene ring are approximately planar with maximum deviations from the mean plane of 0.0561 (12) (an imine N atom) and 0.1419 (11) Å (a meth­oxy O atom). The substituents are tilted out of the plane of the benzene ring by 64.48 (4) and 70.08 (5)°, respectively. In the crystal, mol­ecules form centrosymmetric dimers associated via pairs of N—H⋯O hydrogen bonds. The dimers are linked via the water and ethanol mol­ecules, forming two-dimensional hydrogen-bond networks lying parallel to (100).
doi:10.1107/S1600536812001237
PMCID: PMC3275217  PMID: 22347073
24.  2-(4-Chloro­phen­yl)-2-oxoethyl benzoate 
In the title compound, C15H11ClO3, the dihedral angle between the aromatic rings is 84.29 (8)°. In the crystal, mol­ecules are linked by weak C—H⋯π inter­actions.
doi:10.1107/S160053681102383X
PMCID: PMC3151803  PMID: 21837175
25.  2-{2-[4-(4-Fluoro­phen­yl)piperazin-1-yl]-2-oxoeth­yl}-6-(morpholin-4-yl)-4-phenyl­pyridazin-3(2H)-one 
In the title compound, C26H28FN5O3, the morpholine ring adopts a chair conformation. The piperazine ring is puckered [Q T = 0.5437 (15) Å, θ = 8.89 (15) and ϕ = 357.2 (11)°]. The 1,6-dihydro­pyridazine ring makes dihedral angles of 28.03 (7) and 77.46 (7)° with the phenyl and benzene rings, respectively. In the crystal, mol­ecules are linked along the c axis by C—H⋯O inter­actions and are flattened parallel to the ac plane. C–H⋯π inter­actions also contribute to the stability of the structure.
doi:10.1107/S1600536811005071
PMCID: PMC3052151  PMID: 21522416

Results 1-25 (369517)