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1.  6-(4-Bromo­phen­yl)-2-eth­oxy-4-(2,4,5-trimethoxy­phen­yl)nicotinonitrile1  
There are two mol­ecules in the asymmetric unit of the title compound, C23H21BrN2O4, which differ in the conformation of their ethoxy residues, i.e. almost co-planar with the pyridine ring in one mol­ecule [C—O—C—C = −174.0 (2)°] but almost perpendicular in the other [C—O—C—C = 92.8 (3)°]. The dihedral angles between the central pyridine ring and the 4-bromo­phenyl and 2,4,5-trimethoxy­phenyl rings are 11.05 (12) and 63.78 (12)°, respectively, in one mol­ecule; the corres­ponding angles in the other mol­ecule are 30.38 (13) and 65.38 (13)°, respectively. In the crystal structure, pairs of mol­ecules are arranged in a face-to-face sandwich structure which further stacks along the b axis. The crystal packing features C—H⋯π inter­actions and Br⋯O [3.5417 (17) Å], Br⋯C [3.748 (3) Å], C⋯N [3.376 (4) Å] and C⋯O [3.351 (3)–3.409 (3) Å] contacts. Finally, π⋯π inter­actions [centroid⋯centroid distances = 3.6346 (19) and 3.6882 (19) Å] are observed.
doi:10.1107/S1600536810005210
PMCID: PMC2983629  PMID: 21580396
2.  (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
3.  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
4.  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
5.  (E)-3-[3-(4-Bromo­phen­yl)-1-phenyl-1H-pyrazol-4-yl]-1-(2,4-dichloro­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C24H15BrCl2N2O, the dihedral angles betwen the pyrazole ring and its N-bonded phenyl (A) and C-bonded bromo­benzene (B) rings are 10.34 (16) and 40.95 (15)°, respectively. The dihedral angle between rings A and B is 56.89 (17)°. The title mol­ecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, mol­ecules are linked into inversion dimers by pairs of C—H⋯O hydrogen bonds, generating R 2 2(14) loops. The crystal structure is further consolidated by C—H⋯π inter­actions.
doi:10.1107/S1600536811044424
PMCID: PMC3247489  PMID: 22220107
6.  6-(4-Bromo­phen­yl)-2-eth­oxy-4-(2,4,6-trimethoxy­phen­yl)nicotinonitrile1  
In the asymmetric unit of the title nicotinonitrile derivative, C23H21BrN2O4, there are two non-planar independent mol­ecules. The central pyridine ring makes dihedral angles of 9.05 (7) and 77.06 (7)°, respectively, with the 4-bromo­phenyl and 2,4,6-trimethoxy­phenyl rings in one mol­ecule, whereas the corresponding values are 5.96 (7) and 82.37 (7)° in the other. All the three meth­oxy groups are essentially in the plane of the attached benzene ring [C—O—C—C angles = 2.99 (19), 4.8 (2) and −6.2 (2)° in one mol­ecule, and 2.69 (18), 176.73 (15) and 1.3 (2)° in the other]. The eth­oxy group is slightly twisted in one mol­ecule [C—C—O—C = 173.84 (12)°], whereas it is coplanar with the pyridine ring in the other [C—C—O—C = −177.23 (13)°]. Weak intra­molecular C—H⋯N inter­actions generate S(5) ring motifs. In the crystal structure, the mol­ecules are linked by weak inter­molecular C—H⋯N and C—H⋯O inter­actions into a supra­molecular three-dimensional network in such a way that the nicotinonitrile units of neighboring mol­ecules are stacked in an anti­parallel manner along the c axis. The crystal is further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536809043943
PMCID: PMC2971038  PMID: 21578493
7.  (2E)-1-(2-Bromo­phen­yl)-3-(4-bromo­phen­yl)prop-2-en-1-one 
The title compound, C15H10Br2O, is a chalcone with 2-bromo­phenyl and 4-bromo­phenyl rings bonded to opposite sides of a propenone group. The dihedral angle between mean planes of the benzene rings is 71.3 (1)°. The angle between the mean plane of the prop-2-ene-1-one group and the mean planes of the 2-bromo­phenyl and 4-bromo­phenyl rings are 64.2 (9) and 71.3 (1)°, respectively. A weak inter­molecular C—H⋯O inter­action and two weak C—Br⋯π inter­actions are observed, which contribute to the stability of the crystal packing.
doi:10.1107/S1600536810022956
PMCID: PMC3006939  PMID: 21587921
8.  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
9.  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
10.  (4S,5S)-2-(2-Bromo­phen­yl)-1,3-dioxolane-4,5-dicarboxamide 
The asymmetric unit of the title compound, C11H11BrN2O4, contains two crystallographically independent mol­ecules in which the bromo­phenyl rings are oriented at dihedral angles of 39.28 (3)°. The dioxolane rings adopt envelope conformations. Intra­molecular N—H⋯O hydrogen bonds result in the formation of four five-membered rings, having planar and envelope conformations. In the crystal structure, inter­molecular N—H⋯O hydrogen bonds link mol­ecules into chains along the b axis, forming R 2 2(8) ring motifs.
doi:10.1107/S1600536809010009
PMCID: PMC2969105  PMID: 21582560
11.  (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
12.  Isopropyl 2,2-bis­(4-bromo­phen­yl)-2-hy­droxy­acetate 
The title compound, C17H16Br2O3, which is a restricted commercial acaricide (common name bromo­propyl­ate), has two independent and conformationally similar mol­ecules in the asymmetric unit [dihedral angles between the planes of the two phenyl rings = 68.7 (4) and 77.4 (5)°]. The C atoms of the isopropyl group of one of the mol­ecules are disordered over two sites with occupancies of 0.638 (16) and 0.362 (16). Minor non-merohedral twinning was also present in the crystal. Inter­molecular O—H⋯O hydrogen-bonding inter­actions involving the hy­droxy groups and carboxyl O-atom acceptors give separate centrosymmetric homodimers through cyclic hydrogen-bonding motifs [graph set R 2 2(10)].
doi:10.1107/S1600536812044571
PMCID: PMC3588824  PMID: 23468789
13.  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
14.  1-(4-Bromo­phen­yl)-3-butano­ylthio­urea 
In the title compound, C11H13BrN2OS, there are two independent mol­ecules (A and B) in the asymmetric unit. The dihedral angle between the mean planes of the benzene ring and the carbamothioyl group is 63.66 (mol­ecule A) and 80.3 (0)° (mol­ecule B). The butanamide group in mol­ecule A is disordered [0.532 (6) and 0.468 (6) occupancy]. The carbamothioyl group is twisted by 63.6 (6) (mol­ecule A) and 80.3 (0)° (mol­ecule B) from the respective benzene ring. A strong intra­molecular N—H⋯O hydrogen bond occurs in each mol­ecule. The crystal packing is stabilized by weak inter­molecular N—H⋯O and N—H⋯S hydrogen-bond inter­actions, the latter forming an infinite co-operative hydrogen-bonded two-dimensional network along [110].
doi:10.1107/S1600536810050373
PMCID: PMC3050228  PMID: 21522755
15.  (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
16.  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
17.  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
18.  (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
19.  (1E)-1-(3-Bromo­phen­yl)ethanone 2,4-di­nitro­phenyl­hydrazone 
The title compound, C14H11BrN4O4, contains 3-bromo­phenyl and 2,4-dinitro­phenyl groups on opposite sides of a hydrazone unit and crystallizes with two mol­ecules in the asymmetric unit. The dihedral angles between the two ring systems in each mol­ecule are 2.0 (1) and 2.5 (4)°. Weak C—H⋯O hydrogen bonds and weak π–π stacking inter­actions [centroid–centroid distance = 3.7269 (14) Å] help to establish the packing. Intra­molecular N—H⋯O hydrogen bonds are also observed. On one of the rings, the Br atom is disordered over two equivalent positions of the phenyl ring [occupancy ratio 0.8734 (10):0.1266 (10).
doi:10.1107/S1600536810037980
PMCID: PMC3008979  PMID: 21589019
20.  (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
21.  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
22.  (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
23.  2-(4-Bromo­phen­yl)-5,6-methyl­enedi­oxy-3-phenyl­sulfinyl-1-benzofuran benzene solvate 
In the title compound, C21H13BrO4S·C6H6, the O atom and the phenyl group of the phenyl­sulfinyl substituent are located on opposite sides of the mean plane of the 5,6-methyl­enedioxy­benzofuran fragment; the phenyl ring is almost perpendicular to this plane [83.66 (6)°]. The 4-bromo­phenyl ring is rotated slightly out of the 5,6-methyl­enedioxy­benzo­furan plane, making a dihedral angle of 2.9 (1)°. The crystal structure is stabilized by inter­molecular C—H⋯O hydrogen bonds and inter­molecular C—H⋯π inter­actions. The crystal structure also exhibits π–π inter­actions between the benzene ring and the 4-bromo­phenyl ring of an adjacent mol­ecule [centroid–centroid distance = 3.586 (3) Å].
doi:10.1107/S1600536809037283
PMCID: PMC2970418  PMID: 21577952
24.  (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
25.  (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

Results 1-25 (250103)