PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-10 (10)
 

Clipboard (0)
None
Journals
Authors
more »
Year of Publication
Document Types
1.  Ethyl 6-(4-chloro­phen­yl)-4-(4-fluoro­phen­yl)-2-oxo­cyclo­hex-3-ene-1-carboxyl­ate 
The asymmetric unit of the title compound, C21H18ClFO3, contains two independent mol­ecules. In one mol­ecule (A), the 4-chloro­phenyl, oxo­cyclo­hex-3-ene, carboxyl­ate, and ethyl groups were refined as disordered over two sets of sites with a 0.684 (5):0.316 (5) ratio. The cyclo­hexene ring in the disordered mol­ecule is in a slightly distorted envelope conformation for the major component (with the C atom bound to the carboxylate group being the flap atom) and in a screw-boat conformation for the minor component. In the ordered mol­ecule (B), the cyclo­hexene ring is in a half-chair conformation. The dihedral angles between the mean planes of the fluoro- and chloro-substituted benzene rings are 89.9 (7) (only the major component is considered for A) and 76.4 (7)° (B). In the crystal, inversion dimers are observed along with weak C—H⋯O hydrogen bonds, which form chains along [100].
doi:10.1107/S1600536813031851
PMCID: PMC3885083  PMID: 24454259
2.  Ethyl 2-amino-6-(4-bromo­phen­yl)-4-(4-fluoro­phen­yl)cyclo­hexa-1,3-diene-1-carboxyl­ate 
In the title compound, C21H19BrFNO2, two independent mol­ecules crystallize in the asymmetric unit. The cyclo­hexa-1,3-diene ring is in a slightly distorted screw-boat conformation. The dihedral angles between the mean planes of the 4-bromo­phenyl and 4-fluoro­phenyl rings are 81.0 (3) and 76.4 (2)° in the two independent mol­ecules. In the crystal, N—H⋯O hydrogen bonds link the molecules into [100] chains.
doi:10.1107/S1600536813023325
PMCID: PMC3884405  PMID: 24427095
3.  Ethyl 6-(4-bromo­phen­yl)-4-(4-fluoro­phen­yl)-2-oxocyclo­hex-3-ene-1-carboxyl­ate 
There are two independent mol­ecules in the asymmetric unit of the title compound, C21H18BrFO3, in which the dihedral angles between the fluoro­phenyl and bromo­phenyl groups are 77.0 (1) and 85.8 (1)°. In one of the mol­ecules, two methine C—H groups of the cyclo­hexene ring are disordered over two sets of sites in a 0.53 (2):0.47 (2) ratio. In both mol­ecules, the atoms of the ethyl group were refined as disordered over two sets of sites with occupancies of 0.67 (2):0.33 (2) and 0.63 (4):0.37 (4). The cyclo­hexene rings have slightly distorted sofa conformations in both mol­ecules. In the crystal, C—H⋯O inter­actions link mol­ecules into chains along the b axis.
doi:10.1107/S1600536812038202
PMCID: PMC3470264  PMID: 23125708
4.  5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-1-phenyl-4,5-dihydro-1H-pyrazole 
In the title compound, C21H16BrFN2, the fluoro-substituted benzene ring is disordered over two orientations about the C—F bond and the C—C bond between the benzene and pyrazole groups with a site-occupancy ratio of 0.516 (8):0.484 (8). The central pyrazole ring [maximum deviation = 0.035 (3) Å] makes dihedral angles of 22.4 (2), 11.0 (2), 77.19 (16) and 7.44 (17)° with the two disorder components of the benzene ring, the bromo-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol­ecules are linked into a layer parallel to the bc plane through C—H⋯π inter­actions.
doi:10.1107/S160053681203454X
PMCID: PMC3435702  PMID: 22969573
5.  1-[5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one 
In the title compound, C19H18BrFN2O, the benzene rings form dihedral angles of 5.38 (7) and 85.48 (7)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0849 Å), which approximates to an envelope conformation with the –CH2– group as the flap. The dihedral angle between the benzene rings is 82.86 (7)°. In the crystal, C—H⋯F and C—H⋯O hydrogen bonds link the mol­ecules to form inversion dimers and together these generate chains along [011]. The crystal packing also features C—H⋯π inter­actions.
doi:10.1107/S1600536812034368
PMCID: PMC3435682  PMID: 22969553
6.  1-[3-(4-Fluoro­phen­yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title compound, C17H15FN2O, the pyrazoline ring adopts a flattened envelope conformation. The dihedral angle between the fluoro-substituted benzene ring and the phenyl ring is 69.20 (5)°. In the crystal, a pair of C—H⋯O hydrogen bonds link neighbouring mol­ecules, forming an inversion dimer. The crystal structure is further consolidated by C—H⋯π inter­actions and by a π–π inter­action with a centroid–centroid distance of 3.7379 (6) Å.
doi:10.1107/S1600536812033971
PMCID: PMC3435661  PMID: 22969534
7.  1-[5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title mol­ecule, C17H14BrFN2O, the benzene rings form dihedral angles of 6.58 (6) and 85.31 (6)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0231 Å). The latter ring is planar with a maximum deviation of 0.032 (1) Å The dihedral angle between the benzene rings is 78.75 (6)°. In the crystal, weak C—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into corrugated layers parallel to the ab plane.
doi:10.1107/S1600536812033351
PMCID: PMC3415024  PMID: 22905011
8.  (1Z)-1-[(2E)-3-(4-Bromo­phen­yl)-1-(4-fluoro­phen­yl)prop-2-en-1-yl­idene]-2-(2,4-dinitro­phen­yl)hydrazine 
In the title mol­ecule, C21H14BrFN4O4, the mean planes of the two nitro groups form dihedral angles of 3.1 (2) and 7.1 (5)° with the benzene ring to which they are attached. The dinitro-substituted ring forms dihedral angles of 8.6 (2) and 71.9 (2)° with the bromo- and fluoro-substituted benzene rings, respectively. The dihedral angle between the bromo- and fluoro-substituted benzene rings is 80.6 (2)°. There is an intra­molecular N—H⋯O hydrogen bond. In the crystal, pairs of weak C—H⋯O hydrogen bonds form inversion dimers. In addition, π–π stacking inter­actions between the bromo- and dinitro-substituted rings [centroid–centroid separation = 3.768 (2) Å] are observed.
doi:10.1107/S1600536812027328
PMCID: PMC3393993  PMID: 22798858
9.  (2E)-1-(2,4-Dichloro­phen­yl)-3-(3,4,5-trimeth­oxy­phen­yl)prop-2-en-1-one 
In the title compound, C18H16Cl2O4, the dihedral angle between the benzene rings is 82.40 (4)°. The meth­oxy groups at both meta positions of the 3,4,5-trimeth­oxy­phenyl ring are slightly twisted from the aromatic ring [C—O—C—C = −166.60 (8) and −6.18 (13)°], whereas the meth­oxy 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-dichloro­phenyl group through a Car—Car—C—O (ar = aromatic) torsion angle of −116.43 (9)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds into infinite chains along the b axis. The crystal structure also features C—H⋯π inter­actions.
doi:10.1107/S1600536812016339
PMCID: PMC3344577  PMID: 22590339
10.  (E)-3-(4-Chloro­phen­yl)-1-(4-fluoro­phenyl)­prop-2-en-1-one 
In the title compound, C15H10ClFO, the fluoro-substituted benzene ring forms a dihedral angle of 44.41 (6)° with the chloro-substituted benzene ring. The only significant directional bonds in the crystal are weak C—H⋯π inter­actions.
doi:10.1107/S1600536812004230
PMCID: PMC3295424  PMID: 22412535

Results 1-10 (10)