PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-25 (368912)

Clipboard (0)
None

Related Articles

1.  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
2.  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
3.  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
4.  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
5.  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
6.  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
7.  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
8.  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
9.  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
10.  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
11.  4-Chloro­phenyl 4-chloro­benzoate 
The structure of the title compound (4CP4CBA), C13H8Cl2O2, resembles those of 4-methyl­phenyl 4-chloro­benzoate (4MP4CBA), 4-chloro­phenyl 4-methyl­benzoate (4CP4MBA) and 4-methyl­phenyl 4-methyl­benzoate (4MP4MBA), with similar bond parameters. The dihedral angle between the two benzene rings in 4CP4CBA is 47.98 (7)°, compared with 51.86 (4)° in 4MP4CBA, 63.89 (8)° in 4CP4MBA and 63.57 (5)° in 4MP4MBA. In the crystal structure, mol­ecules are linked into helical chains running along the b axis by C—H—O hydrogen bonds.
doi:10.1107/S1600536808022800
PMCID: PMC2962199  PMID: 21203280
12.  2-[2-(3-Chloro­phen­yl)-2-oxoeth­yl]-1,2-benzisothia­zol-3(2H)-one 1,1-dioxide 
In the title compound, C15H10ClNO4S, the benzothia­zole ring system is essentially planar [maximum deviation = 0.0382 (13) Å for the N atom] and forms a dihedral angle of 74.43 (6)° with the chloro-substituted benzene ring. In the crystal structure, weak inter­molecular C—H⋯O hydrogen bonds form R 2 2(10) and R 2 2(16) ring motifs
doi:10.1107/S1600536810005428
PMCID: PMC2983590  PMID: 21580375
13.  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
14.  3-Chloro­phenyl 4-methyl­benzoate 
The crystal structure of the title compound 3CP4MBA, C14H11ClO2, resembles those of 3-methyl­phenyl 4-methyl­benzoate (3MP4MBA), 4-methyl­phenyl 4-methyl­benzoate (4MP4MBA), 4-methyl­phenyl 4-chloro­benzoate (4CP4MBA) and other aryl benzoates with similar bond parameters. The dihedral angle between the benzene rings in 3CP4MBA is 71.75 (7)°, compared with 56.82 (7)° in 3MP4MBA and 63.57 (5)° in 4MP4MBA. In the crystal structure, the mol­ecules are aligned with their long axis approximately along the [101] direction and stacked along the c axis.
doi:10.1107/S1600536808019351
PMCID: PMC2962023  PMID: 21203110
15.  N-(2-Chloro­phen­yl)-N′-(2-methyl­phen­yl)succinamide 
In the title compound, C17H17ClN2O2, the asymmetric unit contains half a mol­ecule with a centre of symmetry at the mid-point of the central C—C bond. The conformations of the amide O atoms are anti to the methyl­ene atoms. Further, the N—H bonds in the amide fragments are anti to the ortho-chloro/methyl groups in the adjacent benzene rings. The dihedral angle between the benzene ring and the NH—C(O)—CH2 segment in the two halves of the mol­ecule is 62.0 (2)°. In the crystal, a series of N—H⋯O inter­molecular hydrogen bonds link the mol­ecules into column-like infinite chains along the a axis. The methyl and Cl groups are disordered with respect to the ortho positions of the benzene ring, with site-occupation factors of 0.5 each.
doi:10.1107/S1600536811035616
PMCID: PMC3201445  PMID: 22065708
16.  1-(4-Chloro­butano­yl)-3-(2-chloro­phen­yl)thio­urea 
The asymmetric unit of the title compound, C11H12Cl2N2OS, contains two crystallographically independent mol­ecules with different conformations: the benzene ring and the thio­urea fragment form dihedral angles of 74.32 (11) and 89.39 (11)°. One amino group in each mol­ecule is involved in intra­molecular N—H⋯O and inter­molecular N—H⋯O hydrogen bonding: the latter links pairs of independent mol­ecules into dimers. In the crystal, weak N—H⋯S inter­actions link these dimers into chains propagating along the c axis.
doi:10.1107/S160053681201759X
PMCID: PMC3344638  PMID: 22590400
17.  1-[3-(4-Chloro­phen­yl)-5-(4-meth­oxy­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title compound, C18H17ClN2O2, the benzene rings form dihedral angles of 6.69 (6) and 74.88 (5)° with the 4,5-dihydro-1H-pyrazole ring. The benzene rings form a dihedral angle of 76.67 (5)° with each other. In the crystal, mol­ecules are linked via bifurcated (C,C)–H⋯O hydrogen bonds into chains along [010]. The crystal structure is further consolidated by C—H⋯π inter­actions.
doi:10.1107/S1600536812009439
PMCID: PMC3343987  PMID: 22589896
18.  2-(4-Chloro­phen­yl)-2-oxoethyl naphthalene-1-carboxyl­ate 
In the title compound, C19H13ClO3, an ester of 1-naphthoic acid with an aromatic alcohol, the least-squares planes defined by the C atoms of the respective aromatic systems enclose an angle of 77.16 (3)°. In the crystal, C—H⋯O contacts connect the mol­ecules into undulating sheets parallel to the bc plane.
doi:10.1107/S1600536813006958
PMCID: PMC3629603  PMID: 23634090
19.  Crystal structure of N′-[(E)-(4-chloro­phen­yl)(phen­yl)methyl­idene]-4-methyl­benzene­sulfono­hydrazide 
The title compound, C20H17ClN2O2S, was obtained by a condensation reaction between 4-chloro­benzo­phenone and tosyl hydrazide. The plane of the methyl-substituted benzene ring forms dihedral angles of 20.12 (12) and 78.43 (13)° with those of the chlorine-substituted benzene ring and the benzene ring, respectively, with the last two rings forming a dihedral angle of 67.81 (13)°. The chlorine substituent was also found to be 0.868 (2):0.132 (2) disordered over these two rings. In the crystal, mol­ecules are linked through pairs of N—H⋯O hydrogen bonds, giving centrosymmetric cyclic dimers [graph set R 2 2(8)], which are linked by weak C—H⋯O and C—H⋯Cl inter­actions into a chain structure which extends along the a-axis direction.
doi:10.1107/S2056989014026723
PMCID: PMC4331850
crystal structure; benzene­sulfono­hydrazide; hydrogen bonding; condensation reaction; centrosymmetric dimers
20.  Methyl 4-(4-chloro­phen­yl)-8-iodo-2-methyl-6-oxo-1,6-dihydro-4H-pyrimido[2,1-b]quinazoline-3-carboxyl­ate 
In the title compound, C20H15ClIN3O3, the dihedral angle between the quinazolinone ring system [r.m.s. deviation = 0.047 (2) Å] and the pendant benzene ring is 82.63 (11)°. The mol­ecular conformation is stabilized by intra­molecular C—H⋯O inter­actions. In the crystal, the mol­ecules are linked by N—H⋯O hydrogen bonds into chains along the a-axis direction. Another set of chains propagating along [101] is formed due to inter­molecular I⋯Cl short contacts of 3.427 (1) Å, thus giving layers parallel to (010). The layers are connected by C—H⋯π and π–π inter­actions, the shortest distance between the centroids of aromatic rings being 3.8143 (16) Å.
doi:10.1107/S1600536812050787
PMCID: PMC3588318  PMID: 23476385
21.  N′-[1-(4-Chloro­phen­yl)ethyl­idene]-5-methyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole-4-carbohydrazide 
In the title compound, C18H15ClN6O3, the 1,2,3-triazole ring forms dihedral angles of 15.64 (5) and 57.50 (5)° with the two benzene rings. The dihedral angle between the two benzene rings is 72.26 (5)°. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds into chains propagating along the b axis. A short O⋯C contact of 2.9972 (13) Å is observed.
doi:10.1107/S1600536812027535
PMCID: PMC3393971  PMID: 22798836
22.  Diethyl [(5-chloro-2-hydroxy­anilino)(4-chloro­phen­yl)meth­yl]phospho­nate 
In the title compound, C17H20Cl2NO4P, the P atom is bonded in a distorted tetra­hedral environment. The dihedral angle between the two benzene rings is 80.5 (1)°. In the crystal structure, inter­molecular O—H⋯O and N—H⋯O hydrogen bonds link pairs of mol­ecules into centrosymmetric dimers. These dimers, are in turn, linked by weak inter­molecular C—H⋯O hydrogen bonds into one-dimensional chains along [010]. Additional stabilization is provided by very weak C—H⋯Cl inter­actions.
doi:10.1107/S1600536809037039
PMCID: PMC2970406  PMID: 21577955
23.  N-(3-Chloro­phen­yl)-N′-(3-methyl­phen­yl)succinamide 
The asymmetric unit of the title compound, C17H17ClN2O2, contains one half-mol­ecule with a center of inversion at the mid-point of the central C—C bond. The amide N—H group is anti to the meta-chloro/methyl groups in the adjacent benzene rings. The dihedral angle between the benzene ring and the NH—C(O)—CH2 segment is 43.5 (1)°. In the crystal, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into chains along the a axis. The methyl group and the Cl atom occupy the same position and were treated in a disorder model with site-occupation factors of 0.5 each.
doi:10.1107/S1600536811028121
PMCID: PMC3213520  PMID: 22091099
24.  N-(4-Bromo­phen­yl)-2-(4-chloro­phen­yl)acetamide 
The title compound, C14H11BrClNO, consists of chloro­benzene and bromo­benzene units which are linked at either end of the N-methyl­propionamide group. The chloro­benzene unit [maximum deviation = 0.005 (4) Å] makes a dihedral angle of 68.21 (19)° with the bromo­benzene unit [maximum deviation = 0.012 (3) Å]. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into chains along [010].
doi:10.1107/S1600536812002383
PMCID: PMC3275261  PMID: 22347117
25.  N-[(2-Chloro­phen­yl)sulfon­yl]-3-nitro­benzamide 
In the title compound, C13H9ClN2O5S, the dihedral angle between the benzene rings is 74.86 (11)°. The mol­ecule is twisted at the S atom, with a dihedral angle of 82.53 (13)° between the sulfonyl benzene ring and the S—N—C=O segment. In the crystal, mol­ecules are linked into inversion dimers through pairs of N—H⋯O hydrogen bonds, thereby forming R 2 2(8) loops. Mol­ecules are linked into C(7) [010] chains by weak C—H⋯O hydrogen bonds, and C—H⋯π inter­actions are also observed.
doi:10.1107/S1600536813015912
PMCID: PMC3770368  PMID: 24046653

Results 1-25 (368912)