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1.  (E)-3-(4-Bromo­phen­yl)-1-(3,4-dichloro­phen­yl)prop-2-en-1-one 
The mol­ecule of the title compound, C15H9BrCl2O, is shown to be the E isomer, with the 3,4-dichloro­benzoyl and p-bromo­phenyl substituents in trans positions with respect to the chalcone olefin bond. The mol­ecule is non-planar, the two aromatic rings forming a dihedral angle of 49.58 (1)°.
doi:10.1107/S1600536809008162
PMCID: PMC2968950  PMID: 21582555
2.  (E)-3-(4-Bromo­phen­yl)-3-[3-(4-bromo­phen­yl)-1H-pyrazol-1-yl]prop-2-enal 
There are two crystallographically independent mol­ecules in the asymmetric unit of the title compound, C18H12Br2N2O. In each mol­ecule, one of the bromo­phenyl rings lies almost in the plane of pyrazole unit [dihedral angles of 5.8 (3)° in the first mol­ecule and and 5.1 (3)° in the second] while the other ring is approximately perpendicular to it [dihedral angles of 80.3 (3) and 76.5 (3)°]. The crystal packing shows inter­molecular C—H⋯O inter­actions. The crystal studied was a racemic twin.
doi:10.1107/S1600536809054749
PMCID: PMC2979980  PMID: 21579715
3.  (E)-1-{4-[Bis(4-bromo­phen­yl)meth­yl]piperazin-1-yl}-3-(4-eth­oxy-3-meth­oxy­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C29H30Br2N2O3, the piperazine ring has a chair conformation and the C=C double bond has an E conformation. The dihedral angle between the bromo­benzene rings is 79.1 (3)°. In the crystal, mol­ecules are linked through C—H⋯O and C—H⋯Br hydrogen bonds.
doi:10.1107/S1600536811052123
PMCID: PMC3254469  PMID: 22259410
4.  1-(4-Bromo­phen­yl)-3-(4-ethoxy­phen­yl)­prop-2-en-1-one 
The title compound, C17H15BrO2, consists of two substituted benzene rings connected by a prop-2-en-1-one group. The mol­ecule is nearly planar and adopts an E configuration. The dihedral angle between the two benzene rings is 8.51 (19)°. The enone plane makes dihedral angles of 11.06 (19) and 7.69 (19)°, respectively, with the bromo­phenyl and ethoxy­phenyl rings. The mol­ecules are linked by C—H⋯O hydrogen bonds to form a zigzag ribbon-like structure along the b direction. The crystal structure is stabilized by weak intra- and inter­molecular C—H⋯O inter­actions.
doi:10.1107/S1600536808021776
PMCID: PMC2962165  PMID: 21203245
5.  (2E)-3-{4-[(1H-1,3-Benzimidazol-2-yl)meth­oxy]-3-eth­oxy­phen­yl}-1-(4-bromo­phen­yl)prop-2-en-1-one monohydrate 
In the title compound, C25H21BrN2O3·H2O, the benzimidazole fragment and the water mol­ecule of crystallization are each disordered over two sets of sites of equal occupancy. The dihedral angles between the least-squares planes of the benzimidazole and the 3-eth­oxy- and 4-bromo­benzene rings are 86.9 (6) and 85.1 (1)°, respectively in one disorder component. The crystal packing is stabilized by inter­molecular O—H⋯O, O—H⋯N and N—H⋯N hydrogen bonds, which link the mol­ecules into chains along the a axis.
doi:10.1107/S1600536811008154
PMCID: PMC3099940  PMID: 21754118
6.  (E)-1-{4-[Bis(4-bromo­phen­yl)meth­yl]piperazin-1-yl}-3-(4-eth­oxy­phen­yl)prop-2-en-1-one 
In the title compound, C28H28Br2N2O2, the C=C double bond has an E configuration and the piperazine ring has a chair conformation, with the N—C bonds in equatorial orientations. The dihedral angle between the bromo­benzene rings is 83.1 (4)°. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯Br hydrogen bonds.
doi:10.1107/S1600536812003819
PMCID: PMC3297327  PMID: 22412517
7.  (2E)-1-(4-Bromo­phen­yl)-3-[3-(4-meth­oxy­phen­yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-one 
The pyrazole ring in the title compound, C25H19BrN2O2, is almost planar (r.m.s. deviation = 0.003 Å) and forms dihedral angles of 7.56 (13) and 56.48 (13)° with the N- and C-bound benzene rings, respectively. The prop-2-en-1-one residue has an E conformation about the C=C double bond [1.328 (4) Å] and is almost coplanar with the pyrazole ring [C—C—C—C torsion angle = −174.4 (3)°]. A twist between the prop-2-en-1-one unit and the terminal benzene ring is evident [C—C—C—C torsion angle = −15.4 (4)°]. In the crystal, mol­ecules are consolidated into a three-dimensional architecture by C—H⋯O, C—H⋯π and π–π [centroid–centroid separation = 3.7597 (16) Å] inter­actions.
doi:10.1107/S1600536813016838
PMCID: PMC3770408  PMID: 24046693
8.  3-(4-Bromo­phen­yl)-5-[4-(dimethyl­amino)­phen­yl]-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
The mol­ecule of the title pyrazole derivative, C18H19BrN4S, is twisted. The central pyrazole ring, which adopts a flattened envelope conformation, is almost coplanar with the 4-bromo­phenyl ring, whereas it is inclined to the 4-(dimethyl­amino)­phenyl ring making dihedral angles of 1.68 (6) and 85.12 (6)°, respectively. The dihedral angle between the two benzene rings is 86.56 (6)°. The dimethyl­amino group is slightly twisted from the attached benzene ring [C—C—N—C torsion angles = 8.4 (2) and 8.9 (2)°]. In the crystal, mol­ecules are linked by inter­molecular N—H⋯S hydrogen bonds into chains along [20]. The crystal is further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536811006106
PMCID: PMC3052174  PMID: 21522446
9.  (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
10.  (E)-1-(3-Bromo­phen­yl)-3-(4-ethoxy­phen­yl)prop-2-en-1-one 
The title compound, C17H15BrO2, adopts an E configuration. The dihedral angle between the two benzene rings is 10.09 (11)°. The enone plane makes dihedral angles of 12.05 (11) and 9.87 (11)°, respectively, with the bromo­phenyl and ethoxy­phenyl rings. The eth­oxy group is nearly coplanar with the attached benzene ring. In the crystal structure, the mol­ecules are linked by C—H⋯O hydrogen bonds, forming a zigzag ribbon-like structure along the b-axis direction.
doi:10.1107/S1600536808018850
PMCID: PMC2961684  PMID: 21202975
11.  (E)-1-(4-Bromo­phen­yl)-3-(2-chloro­phen­yl)prop-2-en-1-one 
The structure of the title compound, C15H10BrClO, comprises two substituted benzene rings bridged by a prop-2-en-1-one group and exists in an E configuration about the C=N double bond. The dihedral angle formed between the 4-bromo­phenyl and 2-chloro­phenyl rings is 23.77 (18)°. In the crystal structure, the mol­ecules are linked by weak C—H⋯O inter­actions, forming a supra­molecular zigzag chain. Intramolecular C—H⋯Cl and C—H⋯O hydrogen bonds are also present.
doi:10.1107/S1600536808020795
PMCID: PMC2962094  PMID: 21203178
12.  (E)-3-(Anthracen-9-yl)-1-(4-bromo­phen­yl)prop-2-en-1-one1  
In the title mol­ecule, C23H15BrO, the prop-2-en-1-one unit is planar and it makes dihedral angles of 20.9 (1) and 45.8 (1)°, respectively, with the 4-bromo­phenyl ring and the anthracene ring system. The interplanar angle between the 4-bromophenyl ring and the anthracene ring system is 35.52 (7)°. In the crystal structure, mol­ecules are linked into dimers by C—H⋯Br hydrogen bonds, and the dimers are linked into a zigzag network parallel to the bc plane by weak C—H⋯O hydrogen bonds and C—H⋯π inter­actions involving the central benzene ring of the anthracene ring system.
doi:10.1107/S1600536809003122
PMCID: PMC2968141  PMID: 21582009
13.  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
14.  5-(4-Bromo­phen­yl)-2-(3,4-methyl­ene­dioxy­phen­yl)-3-methyl­sulfanyl-1-benzofuran 
The title compound, C22H15BrO3S, crystallizes with four mol­ecules in the asymmetric unit. The 4-bromo­phenyl rings are rotated out of the benzofuran planes, with dihedral angles for the four mol­ecules of 20.8 (2), 17.8 (2), 23.5 (4) and 23.9 (4)°. The dihedral angles between the 3,4-methyl­ene­dioxy­phenyl ring and the benzofuran plane are 13.5 (2), 7.1 (2), 18.6 (3) and 14.2 (3)° in the four mol­ecules. The crystal structure is stabilized by weak nonclassical inter­molecular C—H⋯O hydrogen bonds. The crystal structure also exhibits inter­molecular aromatic π–π inter­actions between the benzene and furan rings and between the 4-bromo­phenyl and 3,4-methyl­enedioxy­phenyl rings from mol­ecules of the same type; the centroid–centroid distances are 3.92 (1) and 3.79 (1), 3.91 (1), 3.77 (1) and 3.77 (1), and 3.79 (1) and 3.75 (1)Å in the four mol­ecules.
doi:10.1107/S1600536809038148
PMCID: PMC2970320  PMID: 21577975
15.  (E)-1-(4-Bromo­phen­yl)-3-(2,4,6-trimethoxy­phen­yl)prop-2-en-1-one1  
The mol­ecule of the title chalcone derivative, C18H17BrO4, is twisted, the dihedral angle between the 4-bromo­phenyl and 2,4,6-trimethoxy­phenyl rings being 39.17 (6)°. The three meth­oxy groups are oriented in two different conformations whereby two meth­oxy groups are coplanar, whereas the third is twisted with respect to the attached benzene ring [C—O—C—C torsion angles of −2.84 (18), −2.80 (18) and −9.31 (18)°]. Weak intra­molecular C—H⋯O inter­actions generate two S(5) and one S(6) ring motifs. In the crystal structure, mol­ecules are linked into supra­molecular sheets parallel to the bc plane by weak C—H⋯O inter­actions. These sheets are stacked along the a axis. The crystal structure is further stabilized by weak C—H⋯π inter­actions.
doi:10.1107/S1600536809010496
PMCID: PMC2968789  PMID: 21582601
16.  (E)-3-(2-Bromo­phen­yl)-1-(3,4-dimeth­oxy­phen­yl)prop-2-en-1-one 
The crystal structure of the title compound, C17H15BrO3, a chalcone derivative, exhibits two crystallographically independent mol­ecules per asymmetric unit showing an E conformation about the ethyl­ene double bond. In each mol­ecule, the two phenyl rings are almost coplanar: the mean planes make dihedral angles of 9.3 (2) and 19.4 (2)°. In the crystal, mol­ecules are linked through weak inter­molecular C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812006046
PMCID: PMC3297847  PMID: 22412650
17.  2-(3,4-Dichloro­phen­yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide 
In the title compound, C19H17Cl2N3O2, there are three mol­ecules (A, B and C) in the asymmetric unit and each differs in the conformation adopted. As a result of steric repulsion, the amide group is rotated with respect to both the dichloro­phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 44.5 (2) and 56.2 (2)°, respectively in A, 51.1 (2) and 54.1 (2)° in B, and 53.8 (2) and 54.6 (2)° in C. The dihedral angles between the dichloro­phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings are 54.8 (2), 76.2 (2) and 77.5 (2)° in mol­ecules A, B and C, respectively, while the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings make dihedral angles of 45.3 (2), 51.2 (2) and 42.8 (2)°, respectively. In the crystal, two of the mol­ecules are linked through N—H⋯O hydrogen bonding to an adjoining mol­ecule, forming dimers of the R 2 2(10) type, while the third mol­ecule forms such dimers with itself. C—H⋯O inter­actions link the dimers.
doi:10.1107/S1600536813002341
PMCID: PMC3588482  PMID: 23476584
18.  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
19.  2-(4-Bromo­phen­yl)-N-[3-(1H-imidazol-1-yl)prop­yl]quinazolin-4-amine 
In the title compound, C20H18BrN5, the bromo­phenyl-substituted quinazoline unit is essentially planar [maximum deviation = 0.098 (3) Å] and makes a dihedral angle of 56.04 (14)° with the imidazole ring. In the crystal, mol­ecules are associated by pairs of N—H⋯N hydrogen bonds to form inversion dimers. All the quinazoline planar systems are oriented almost perpendicular to the [110] direction, making π–π inter­actions possible between adjacent dimers [centroid–centroid distances = 3.7674 (16) and 3.7612 (17) Å]. There are also a number of C—H⋯π inter­actions present. The crystal is a nonmerohedral twin, with a minor twin fraction of 0.47.
doi:10.1107/S1600536812028115
PMCID: PMC3394037  PMID: 22798902
20.  4-(4-Bromo­phen­yl)-4,5,6,7-tetra­hydro-3-methyl-6-oxo-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile ethanol solvate 
In the structure of the title compound, C20H15BrN4O·C2H6O, the hydrogenated pyridinone ring adopts an envelope conformation. The dihedral angle between the bromo-substituted phenyl ring and the pyrazole ring is 79.6 (1)°, and that between the non-substituted phenyl ring and the pyrazole ring is 51.2 (1)°. In the crystal structure, mol­ecules are linked via inter­molecular N—H⋯O and O—H⋯N hydrogen bonds. A short inter­molecular N⋯Br contact [3.213 (4) Å] is present in the crystal structure.
doi:10.1107/S1600536808028638
PMCID: PMC2959421  PMID: 21201133
21.  5-(4-Chloro­phen­yl)-1-(2,4-dichloro­phen­yl)-4-methyl-1H-pyrazole-3-carboxylic acid 
The asymmetric unit of the title compound, C17H11Cl3N2O2, contains two independent mol­ecules; the pyrazole rings are oriented with respect to the chloro­phenyl and dichloro­phenyl rings at dihedral angles of 43.00 (3) and 65.06 (4)°, respectively, in one mol­ecule, and 51.17 (3) and 69.99 (3)°, respectively, in the other. Pairs of inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into dimers. In the crystal structure, there are π–π contacts between the pyrazole rings and dichloro­phenyl rings [centroid–centroid distances = 3.859 (3) and 3.835 (3) Å].
doi:10.1107/S1600536808038105
PMCID: PMC2960141  PMID: 21581382
22.  (E)-1-(1,3-Benzodioxol-5-yl)-3-(3-bromo­phen­yl)prop-2-en-1-one 
In the title compound, C16H11BrO3, the mol­ecules adopt an E configuration with respect to the C=C double bond of the propenone unit. The 13 non-H atoms of the benzodioxole and propenone units are approximately coplanar (r.m.s. deviation = 0.027 Å) and the bromo­benzene ring plane forms a dihedral angle of 10.8 (1)° to this plane. The structure is layered, with the mol­ecules forming a herring-bone arrangement within each layer.
doi:10.1107/S1600536808037446
PMCID: PMC2960124  PMID: 21581358
23.  (E)-1-(4-Bromo­phen­yl)-3-(3,4,5-trimethoxy­phen­yl)prop-2-en-1-one1  
In the title compound, C18H17BrO4, the dihedral angle between the 4-bromo­phenyl and 3,4,5-trimethoxy­phenyl rings is 44.18 (6)°. In the crystal structure, the mol­ecules are linked by C—H⋯O and C—H⋯π inter­actions.
doi:10.1107/S1600536808041780
PMCID: PMC2968041  PMID: 21581582
24.  3-(4-Bromo­phen­yl)-1-phenyl-1H-pyrazole-4-carbaldehyde 
The asymmetric unit of the title compound, C16H11BrN2O, contains two independent mol­ecules with slightly different geometries. The 4-bromo­benzene ring forms dihedral angles of 26.0 (2) and 39.9 (7)° with the pyrazole ring in the two mol­ecules while the phenyl ring is oriented at 19.7 (5) and 7.3 (0)° with respect to the pyrazole ring.
doi:10.1107/S1600536812046752
PMCID: PMC3588988  PMID: 23476224
25.  (E)-1-(2,4-Dichloro­phen­yl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one 
In the title mol­ecule, C24H16Cl2N2O, the dihedral angles between the pyrazole ring and its N- and C-bonded phenyl rings are 7.06 (10) and 53.15 (10)°, respectively. The dihedral angle between the two pendant rings is 52.32 (10)°. The mol­ecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, inversion dimers occur in which each mol­ecule is linked to the other by two C—H⋯O hydrogen bonds to the same acceptor O atom. There are also short Cl⋯Cl contacts [3.3492 (9) Å] and C—H⋯π inter­actions.
doi:10.1107/S1600536811044382
PMCID: PMC3247488  PMID: 22220106

Results 1-25 (167283)