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1.  4-Anilino-1-benzyl­piperidine-4-carbo­nitrile 
The title mol­ecule, C19H21N3, an important precursor in the synthesis of porphyrin–fentanyl conjugates, has its piperidine ring in the chair conformation, with endocyclic torsion-angle magnitudes in the range 53.26 (8)–60.63 (9)°. The C N group is axial, while the CH2Ph and NHPh groups are equatorial. The NH group does not engage in strong hydrogen bonding, but forms an inter­molecular N—H⋯N inter­action.
PMCID: PMC2961292  PMID: 21202327
2.  (E)-2-[(1-Benzyl­piperidin-4-yl)imino­meth­yl]phenol 
There are two mol­ecules in the asymmetric unit of the title compound, C19H22N2O. Both mol­ecules have an E conformation about their C=N bonds and both piperdine rings adopt chair conformations with their N atoms adopting pyramidal geometries [bond angle sums = 329.8 (4) and 330.2 (4)°]. Both mol­ecules feature an intra­molecular O—H⋯N hydrogen bond, which generates an S(6) ring. The dihedral angles between the phenyl and benzene ring planes are 45.97 (18) and 66.0 (2)°. Short O—H⋯O contacts occur in the crystal.
PMCID: PMC3254437  PMID: 22259584
3.  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
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.  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
8.  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
9.  (3E,5E)-3,5-Bis(4-allyl­oxybenzyl­idene)-1-benzyl­piperidin-4-one 
In the title compound C32H31NO3, the all­yloxy groups on either side of the piperidin-4-one ring are conformationally disordered. The contribution of major and minor components of the allyloxy group at the 3rd position of the ring are 0.576 (4) and 0.424 (4), respectively, and those at the 5th position are 0.885 (3) and 0.115 (3), respectively. The six-membered piperidin-4-one ring adopts a sofa conformation with the benzyl group occupying an equatorial position and the olefinic double bonds possessing an E configuration. Flanking phenyl substituents are stretched out on either side of the six-membered ring. π–π inter­actions with a centroid–centroid distance of 3.885 (1) Å give rise to mol­ecular dimers and short C—H⋯π contacts lead to chains along the c axis.
PMCID: PMC2971870  PMID: 21578792
10.  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
11.  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
12.  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
13.  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
14.  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
15.  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
16.  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
17.  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
18.  19-[(E)-4-Chloro­benzyl­idene]-16-(4-chloro­phen­yl)-2-hydr­oxy-1,11-diaza­hexa­cyclo­[,10.03,8.010,17.011,15]henicosa-3(8),4,6-triene-9,18-dione 
In the title compound, C32H26Cl2N2O3, the piperidone ring adopts a chair conformation and the proline and pyrrolidine rings adopt envelope conformations. The indane ring system is essentially planar with an r.m.s. deviation of 0.011 Å for the non-H atoms. The dihedral angle between the two chloro-substituted benzene rings is 63.69 (10)°. Intra­molecular C—H⋯O and N—H⋯O hydrogen bonds may influence the mol­ecular conformation. In the crystal structure, mol­ecules are connected into layers by weak inter­molecular C—H⋯O hydrogen bonds.
PMCID: PMC2979351  PMID: 21579517
19.  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
20.  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
21.  t-3-Benzyl-r-2,c-6-bis­(4-methoxy­phen­yl)­piperidin-4-one 
In the title compound, C26H27NO3, 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 87.33 (8)°. The benzyl group at position 3 has an equatorial orientation. The phenyl ring of the benzyl group makes dihedral angles of 75.60 (9) and 73.69 (9)° with the two benzene rings. Mol­ecules are linked by inter­molecular N—H⋯O and C—H⋯O hydrogen bonds and by C—H⋯π inter­actions.
PMCID: PMC2961717  PMID: 21202824
22.  9-{[4-(Dimethyl­amino)­benz­yl]amino}-5-(3,4,5-trimeth­oxy­phen­yl)-5,5a,8a,9-tetra­hydro­furo[3′,4′:6,7]naphtho­[2,3-d][1,3]dioxol-6(8H)-one 
In the title compound, C31H34N2O7, the fused tetra­hydro­furan and six-membered rings each display an envelope conformation. The dihedral angles between the benzene ring of the benzo[d][1,3]dioxole and the other two benzene rings are 89.68 (3) and 63.38 (2)°. In the crystal, weak inter­molecular C—H⋯O hydrogen bonds link the mol­ecules.
PMCID: PMC3120627  PMID: 21754898
23.  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
24.  (5E)-5-(4-Meth­oxy­benzyl­idene)-2-(piperidin-1-yl)-1,3-thia­zol-4(5H)-one 
In the title compound, C16H18N2O2S, the piperidine ring adopts a chair conformation. The central 4-thia­zolidinone ring makes dihedral angles of 12.01 (7) and 51.42 (9)°, respectively, with the benzene ring and the least-squares plane of the piperidine ring. An intra­molecular C—H⋯S hydrogen bond stabilizes the mol­ecular structure and generates an S(6) ring motif. In the crystal, mol­ecules are linked into a tape along the c axis by inter­molecular C—H⋯O hydrogen bonds.
PMCID: PMC3212306  PMID: 22090963
25.  Diethyl [4-(1,3-benzothia­zol-2-yl)benz­yl]phospho­nate 
In the title mol­ecule, C18H20NO3PS, the benzene ring and the benzothia­zole mean plane are almost coplanar, forming a dihedral angle of 2.29 (2)°. The two ethyl groups are each disordered over two conformations in ratios that refined to 0.59 (1):0.41 (1) and 0.56 (1):0.44 (1). In the crystal, weak inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into layers parallel to the bc plane.
PMCID: PMC3011668  PMID: 21589525

Results 1-25 (83112)