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1.  4-({[4-Amino-6-(p-bromo­benz­yl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan­yl}acet­yl)-3-phenyl­sydnone 
In the title compound, C20H15BrN6O4S [symstematic name: 4-({[4-amino-6-(p-bromo­benz­yl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan­yl}acet­yl)-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate], the 4,5-dihydro-1,2,4-triazine ring is essentially planar [maximum deviation = 0.020 (1) Å] and is inclined at dihedral angles of 89.06 (9), 82.21 (8) and 83.98 (8)° with respect to the oxadiazol-3-ium, phenyl and benzene rings. The oxadiazol-3-ium ring forms dihedral angles of 52.71 (9) and 8.77 (9)°, respectively, with the phenyl and benzene rings. In the crystal, the mol­ecules are linked via pairs of inter­molecular N—H⋯O hydrogen bonds, generating R 2 2(10) ring motifs and are further linked via inter­molecular N—H⋯N and weak C—H⋯O hydrogen bonds into infinite columns along [100].
PMCID: PMC3099816  PMID: 21754025
2.  4-{5-[(2-Bromo­benz­yl)sulfan­yl]-1H-tetra­zol-1-yl}benzoic acid 
In the title compound, C15H11BrN4O2S, the tetra­zole ring makes dihedral angles of 45.97 (10) and 75.41 (1)°, respectively, with the benzoyl and bromo­benzene rings while the dihedral angle between the benzene rings is 73.77 (1)°. In the crystal, mol­ecules are linked through O—H⋯ N and C—H⋯ O hydrogen bonds, giving infinite chains in both the [110] and [1-10] directions. These chains are further connected by C—Br⋯π and C—O⋯π inter­actions and also by π–π stacking between tetra­zole rings [centroid–centroid distance = 3.312 (1) Å], generating a three-dimensional network.
PMCID: PMC3770362  PMID: 24046647
3.  Crystal structure of 2-{[1-(4-bromo­benz­yl)-1H-1,2,3-triazol-4-yl]meth­oxy}naph­thalene-1,4-dione 
In the title compound, C20H14BrN3O3, the benzene ring makes dihedral angles of 71.30 (11) and 68.95 (14)° with the naphthalene ring system and the triazole ring, respectively. The latter two ring systems are coplanar, with a dihedral angle of 2.92 (12)°. The O atoms deviate from the naphthalene ring system by 0.029 (2) and −0.051 (2) Å. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯N hydrogen bonds, forming ribbons parallel to (10-1). The ribbons are linked via C—H⋯O and π–π stacking inter­actions [centroid–centroid distance = 3.4451 (14) Å], forming slabs parallel to the bc plane.
PMCID: PMC4438838  PMID: 26029429
crystal structure; triazole; naphthalene; hydrogen bonds
4.  3-(2-Bromo­benz­yl)-1-methyl-1H-imidazol-3-ium bromide 
In the title compound, C11H12BrN2 +·Br−, the imidazole and phenyl rings are nearly perpendicular, making a dihedral angle of 87.71 (7)°. The crystal structure is stabilized by non-classical inter­molecular C—H⋯Br hydrogen bonds and inversion-related mol­ecules are linked through π–π inter­actions between the imidazole ring systems [centroid–centroid distance = 3.472 (6) Å].
PMCID: PMC3152033  PMID: 21836980
5.  3-(3-Bromo­benz­yl)-1H-isochromen-1-one 
In the title compound, C16H11BrO2, the isocoumarin ring system is planar (r.m.s. deviation = 0.015 Å) and subtends a dihedral angle of 88.90 (2)° with the bromo­benzene ring. In the crystal, mol­ecules are linked, forming a three-dimensional packing pattern involving C—H⋯O inter­actions, Br⋯O contacts [3.4734 (10) Å] and π–π stacking inter­actions with centroid–centroid distances ranging from 3.667 (2) to 3.765 (2) Å.
PMCID: PMC2970208  PMID: 21577958
6.  1-(2-Bromo­benz­yl)-3-isopropyl­benz­imid­azolin-2-one 
In the structure of the title compound, C17H17BrN2O, the central phenyl and imidazol-2-one rings are coplanar (dihedral angle between planes of 0.73 (11)°). The angles subtended by the substituents on the N atoms of the imidazol-2-one ring range from 109.71 (14)° to 128.53 (15) due to steric hindrance of these substituents with the phenyl H atoms. The carbonyl O and Br both make two weak C—H⋯O and C—H⋯Br inter­actions with two adjacent mol­ecules, thus forming an three-dimensional array.
PMCID: PMC2971215  PMID: 21578426
7.  3,6-Dibromo-9-(4-bromo­benz­yl)-9H-carbazole 
The title compound, C19H12Br3N, was synthesized by N-alkyl­ation of 1-bromo-4-(bromo­meth­yl)benzene with 3,6-dibromo-9H-carbazole. There are two unique mol­ecules in the asymmetric unit. The carbazole ring system is essentially planar, with a mean deviation of 0.0402 Å for one mol­ecule and 0.0279 Å for the other. The carbazole planes are inclined to the benzene ring planes at dihedral angles of 58.3 (3) and 71.1 (3)° in the two mol­ecules.
PMCID: PMC2968375  PMID: 21581835
8.  N-(2-Bromo­benz­yl)-N′-(2-pyrid­yl)benzene-1,2-diamine 
In the title compound, C18H16BrN3, mol­ecules are linked into dimers by co-operative inter­molecular N—H⋯N hydrogen bonding. Only one N—H group is involved in hydrogen bonding. The planes of the pyridine and bromo­phenyl rings are twisted by 61.49 (3) and 79.11 (8)°, respectively, from the plane of the central phenyl ring.
PMCID: PMC2971053  PMID: 21578255
9.  Bis(2-bromo­benz­yl) ether 
In the title compound, C14H12Br2O, the dihedral angle between the aromatic rings is 2.7 (3)° and the Br atoms lie on the same side of the mol­ecule. No inter­molecular inter­actions occur in the crystal beyond van der Waals contacts.
PMCID: PMC4120549  PMID: 25161556
10.  1-(4-Bromo­benz­yl)-2-(4-bromo­phen­yl)-1H-benzimidazole 
There are two mol­ecules in the asymmetric unit of the title compound, C20H14Br2N2. In the first, the dihedral angles between the mean plane of the benzimidazole group and those of the 4-bromo­benzyl and 4-chloro­phenyl groups are 50.72 (17) and 71.29 (16)°, respectively, while the corresponding angles in the second mol­ecule are 42.09 (16) and 89.05 (17)°. The 4-bromo­benzyl and 4-bromo­phenyl groups make an angle of 68.1 (2) and 85.1 (21)° with each other in the two mol­ecules. In the crystal, weak C—H⋯N and C—H⋯Br hydrogen bonds link the mol­ecules along the c-axis direction. Br⋯Br inter­actions [3.5733 (9)Å] are also observed.
PMCID: PMC4011315  PMID: 24860402
11.  Crystal structure of bis­[1-(4-bromo­benz­yl)pyridinium] bis­(1,2-di­cyano­ethene-1,2-di­thiol­ato-κ2 S,S′)nickelate(II) 
The asymmetric unit of the title salt, (C12H11BrN)2[Ni(C4N2S2)2], consists of one 1-(4-bromo­benz­yl)pyridinium cation and one half of a complex [Ni(mnt)2]2− (mnt2− is the maleo­nitrile­dithiol­ate dianion). The Ni2+ ion is located on an inversion centre and is coordinated by four S atoms from two mnt2− ligands, exhibiting a square-planar coordination environment. In the cation, the planes of the pyridinium and benzene rings make a dihedral angle of 69.86 (19)°. The cations and anions are alternately arranged in layers parallel to (001) and are held together by non-classical C—H⋯N hydrogen bonds.
PMCID: PMC4257415  PMID: 25553007
crystal structure; 1-(4-bromo­benz­yl)pyridinium cation; maleo­nitrile­dithiol­ate dianion; square-planar bis-1,2-di­thiol­ate complex; Ni2+ ion; hydrogen bonding
12.  Bis(2-bromo­benz­yl) tris­ulfide 
The title mol­ecule, C14H12Br2S3, lies on a crystallographic twofold rotation axis which bis­ects the S—S—S angle. The dihedral angle between the two symmetry-related benzene rings is 89.91 (9)°. In terms of hybridization principles, the S—C—C angle is slightly larger than expected.
PMCID: PMC2968175  PMID: 21581959
13.  3-(3-Bromo­benz­yl)isoquinolin-1(2H)-one 
In the title compound, C16H12BrNO, the ring systems subtend an inter­planar dihedral angle of 75.95 (3)°. In the crystal packing, mol­ecules are linked to form centrosymmetric pairs by pairs of classical N—H⋯O hydrogen bonds.
PMCID: PMC2980169  PMID: 21580049
14.  11-[(E)-4-Bromo­benzyl­idene]-8-(4-bromo­phen­yl)-14-hy­droxy-3,13-diaza­hepta­cyclo­[,13.02,9.02,14.03,7.019,23]tetra­cosa-1(22),15,17,19(23),20-pentaen-10-one 
In the title compound, C35H28Br2N2O2, the piperidone ring adopts a chair conformation and the five-membered ring of the pyrrolidine ring adopts an envelope conformation. The naphthalene ring system makes dihedral angles of 37.12 (8) and 50.62 (9)° with the terminal bromo-substituted benzene rings. The dihedral angle between the two bromo-substituted benzene rings is 72.54 (10)°. In the crystal, adjacent mol­ecules are connected by a pair of inter­molecular C—H⋯O hydrogen bonds, forming an inversion dimer. An intra­molecular O—H⋯N hydrogen bond is also present.
PMCID: PMC3009063  PMID: 21589100
15.  Isotypic crystal structures of 1-benzyl-4-(4-bromo­phen­yl)-2-imino-1,2,5,6,7,8,9,10-octa­hydro­cyclo­octa­[b]pyridine-3-carbo­nitrile and 1-benzyl-4-(4-fluoro­phen­yl)-2-imino-1,2,5,6,7,8,9,10-octa­hydro­cyclo­octa­[b]pyridine-3-carbo­nitrile 
Two isotypic title compounds comprise a 2-imino­pyridine ring fused with a cyclo­octane ring. In one compound, the cyclo­octane ring adopts a twisted chair–chair conformation, while in the second, this ring adopts a twisted boat–chair conformation.
The mol­ecules of the two isotypic title compounds, C25H24BrN3, (I), and C25H24FN3, (II), comprise a 2-imino­pyridine ring fused with a cyclo­octane ring. In (I), the cyclo­octane ring adopts a twisted chair–chair conformation, while in (II), this ring adopts a twisted boat–chair conformation. The dihedral angles between the planes of the pyridine ring and the bromo­benzene and phenyl rings are 80.14 (12) and 71.72 (13)°, respectively, in (I). The equivalent angles in (II) are 75.25 (8) and 68.34 (9)°, respectively. In both crystals, inversion dimers linked by pairs of C—H⋯N inter­actions generate R 2 2(14) loops, which are further connected by weak C—H⋯π inter­actions, generating (110) sheets.
PMCID: PMC4257254  PMID: 25484741
crystal structure; cyclo­octa­pyridine; hydrogen bonding
16.  Dibromidobis[1-(2-bromo­benz­yl)-3-(pyrimidin-2-yl)-1H-imidazol-2(3H)-one]copper(II) 
In the title complex, [CuBr2(C14H11BrN4O)2], the CuII ion is located on an inversion centre and is coordinated by two ketonic O atoms, two N atoms and two Br atoms, forming a distorted octahedral coordination environment. The two carbonyl groups are trans positioned with C=O bond lengths of 1.256 (5) Å, in agreement with a classical carbonyl bond. The Cu—O bond length is 2.011 (3) Å. The two bromo­benzyl rings are approximately parallel to one another, forming a dihedral angle of 70.1 (4)° with the coordination plane.
PMCID: PMC3379115  PMID: 22719336
17.  t-3-Benzyl-r-2,c-6-bis­(4-methoxy­phen­yl)piperidin-4-one oxime 
In the title mol­ecule, C26H28N2O3, the piperidine ring adopts a chair conformation. The two methoxy­phenyl groups attached to the piperidine ring at positions 2 and 6 have equatorial orientations, and make a dihedral angle of 80.72 (15)°. The benzyl group at position 3 has an equatorial orientation. The oxime group at position 4 has a bi­sectional orientation. The ring of the benzyl group makes dihedral angles of 64.71 (16) and 84.79 (17)° with the two benzene rings. Mol­ecules are linked by inter­molecular N—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds, and C—H⋯π inter­actions. There is also a C—H⋯O intra­molecular inter­action.
PMCID: PMC2961741  PMID: 21202850
18.  2-(4-Bromo­benz­yl)-5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra­methoxy­calix[4]arene 
In the title compound, C55H69BrO4, the calixarene mol­ecule displays a ‘partial cone’ conformation bearing the lateral substituent in a sterically favorable equatorial arrangement between two syn-orientated arene units. The crystal packing is stabilized by weak C—H⋯π contacts, involving one tert-butyl group, and π–stacking inter­actions of the lateral bromo­benzene units [centroid–centroid distance = 3.706 (1) Å].
PMCID: PMC2969344  PMID: 21582956
19.  1-[2-(4-Bromo­benz­yloxy)-2-phenyl­ethyl]-1H-1,2,4-triazole 
In the mol­ecule of the title compound, C17H16BrN3O, the triazole ring is oriented at dihedral angles of 6.14 (9)° and 82.08 (9)°, respectively, with respect to the phenyl and bromo­benzene rings. The dihedral angle between the bromo­benzene and phenyl rings is 87.28 (7)°. The intra­molecular C—H⋯O hydrogen bond results in the formation of a planar five-membered ring, which is oriented at a dihedral angle of 0.13 (6)° with respect to the bromo­benzene ring. There is an inter­molecular C—H⋯π contact between a methyl­ene group and the bromo­benzene ring.
PMCID: PMC2959426  PMID: 21201123
20.  3-(1-Adamant­yl)-6-methyl-3-(3-methyl­benz­yl)isochroman-1-one 
In the title compound, C28H32O2, the oxanone ring adopts distorted half-boat conformation with the following Cremer and Pople puckering parameters: Q = 0.619 (2) Å, θ = 0.75 (19) and ϕ = 172 (13)°. The dihedral angle betwen two benzene rings is 21.32 (7)°. The adamantane unit consists of three fused cyclo­hexane rings in classical chair conformations, with absolute values of C—C—C—C torsion angles in the range 57.5 (2)–60.9 (2)°. Weak inter­actions of the type C—H⋯O link mol­ecules of each enanti­omer into chains parallel to the b axis and lying about inversion centers. The crystal packing is also stabilized by inter­molecular π-π stacking inter­actions [centroid–centroid distance of 3.8566 (11) Å].
PMCID: PMC2969547  PMID: 21583062
21.  16-[(E)-Benzyl­idene]-2-hy­droxy-12,13-diphenyl-1,11-diaza­penta­cyclo­[,10.03,8.010,14]octa­deca-3(8),4,6-triene-9,15-dione 
In the title compound, C35H28N2O3, an intra­molecular O—H⋯N hydrogen bonds generates a five-membered ring, producing an S(5) ring motif. The piperidone ring adopts a half-chair conformation and the two pyrrolidine rings adopt an envelope conformation. The dihedral angles formed between adjacent benzene rings are 74.39 (5) and 37.70 (6)°. In the crystal crystal, inter­molecular C—H⋯O hydrogen bonds link mol­ecules into dimers, which are further inter­connected into two-dimensional networks parallel to the ac plane by inter­molecular C—H⋯O hydrogen bonds. The crystal structure is consolidated by weak C—H⋯π inter­actions.
PMCID: PMC3007256  PMID: 21588383
22.  5-[(E)-2-Fluoro­benzyl­idene]-8-(2-fluoro­phen­yl)-2-hy­droxy-10-methyl-3,10-di­aza­hexa­cyclo­[,7.02,11.07,11.016,20]henicosa-1(20),12,14,16,18-pentaen-6-one 
In the title compound, C33H26F2N2O2, the piperidone ring adopts a half-chair conformation and the pyrrolidine rings adopt half-chair and envelope conformations. The two benzene rings make dihedral angles of 29.58 (5) and 76.33 (5)° with the mean plane of the 1,2-dihydro­acenaphthyl­ene unit. An intra­molecular O—H⋯N hydrogen bond helps to stabilize the mol­ecular structure. In the crystal, inter­molecular C—H⋯F hydrogen bonds link the mol­ecules into [010] chains. Weak C—H⋯π inter­actions are also observed.
PMCID: PMC3050149  PMID: 21522712
23.  (E)-N′-(3-Benz­yloxy-4-methoxy­benzyl­idene)isonicotinohydrazide 
In the title compound, C21H19N3O3, the pyridine ring forms a dihedral angle of 15.25 (6)° with the benzene ring. The dihedral angle between the two benzene rings is 83.66 (7)°. The meth­oxy group is slightly twisted away from the attached ring [C—O—C—C = 7.5 (2)°]. In the crystal structure, mol­ecules are linked into a three-dimensional network by inter­molecular N—H⋯N and C—H⋯O hydrogen bonds. The structure is further stabilized by C—H⋯π inter­actions.
PMCID: PMC2970303  PMID: 21577984
24.  4-[(E)-3-Meth­oxy-5-nitro-4-(4-nitro­benz­yloxy)benzyl­idene­amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one 
In the title compound, C26H23N5O7, the central benzene ring makes dihedral angles of 35.08 (6), 48.75 (7) and 69.55 (8)° with the pyrazolone ring, the nitro­benzene ring and the terminal phenyl ring, respectively. An intra­molecular C—H⋯O inter­action generates an S(6) ring. The packing is stabilized by weak nonclassical inter­molecular C—H⋯O=C hydrogen bonds that link adjacent mol­ecules into chains.
PMCID: PMC3009282  PMID: 21588981
25.  N-(2-Chloro­phen­yl)-2-({5-[4-(methyl­sulfan­yl)benz­yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfan­yl)acetamide 
In the title mol­ecule, C24H21ClN4OS2, the central 1,2,4-triazole ring forms dihedral angles of 89.05 (9), 86.66 (9) and 82.70 (10)° with the chloro-substituted benzene ring, the methyl­sulfanyl-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol­ecules are linked into sheets parallel to (100) by inter­molecular N—H⋯N and weak C—H⋯O hydrogen bonds.
PMCID: PMC3213509  PMID: 22091088

Results 1-25 (124580)