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1.  Crystal structure of (E)-1-(4′-methyl-[1,1′-biphen­yl]-4-yl)-3-(3-nitro­phen­yl)prop-2-en-1-one 
In the title compound, C22H17NO3, the mol­ecule has an E conformation about the C=C bond, and the C—C=C—C torsion angle is −177.7 (3)°. The planes of the terminal benzene rings are twisted by 41.62 (16)°, while the biphenyl unit is non-planar, the dihedral angle between the planes of the rings being 38.02 (15)°. The dihedral angle between the nitro­phenyl ring and the inner benzene ring is 5.29 (16)°. In the crystal, mol­ecules are linked by two weak C—H⋯π inter­actions, forming rectangular tubes propagating along the b-axis direction.
doi:10.1107/S2056989014027443
PMCID: PMC4331888
crystal structure; chalcones; C—H⋯π inter­actions
2.  Crystal structure of (E)-1-(4′-meth­oxy-[1,1′-biphen­yl]-4-yl)-3-(3-nitro­phen­yl)prop-2-en-1-one 
The title compound crystallized with two independent mol­ecules in the asymmetric unit. In the crystal, they are linked to one another, forming chains enclosing (10) and (12) ring motifs.
The title compound, C22H17NO4, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. Each mol­ecule exists as an E isomer with C—C=C—C torsion angles of −175.69 (17) and −178.41 (17)° in A and B, respectively. In mol­ecule A, the planes of the terminal benzene rings are twisted by an angle of 26.67 (10)°, while the biphenyl unit is non-planar, the dihedral angle between the rings being 30.81 (10)°. The dihedral angle between the nitro­phenyl ring and the inner phenyl ring is 6.50 (9)°. The corresponding values in mol­ecule B are 60.61 (9), 31.07 (8) and 31.05 (9)°. In the crystal, mol­ecules are arranged in a head-to-head manner, with the 3-nitro­phenyl groups nearly parallel to one another. The A and B mol­ecules are linked to one another via C—H⋯O hydrogen bonds, forming chains lying parallel to (-320) and enclosing R 2 2(10) and R 2 2(12) ring motifs. The meth­oxy group in both mol­ecules is positionally disordered with a refined occupancy ratio of 0.979 (4):0.021 (4) for mol­ecule A and 0.55 (4):0.45 (4) for mol­ecule B.
doi:10.1107/S2056989014025110
PMCID: PMC4331905
crystal structure; chalcones; C—H⋯O hydrogen bonding; main-residue disorder
3.  (E)-1-([1,1′-Biphen­yl]-4-yl)-3-(2-methyl­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C22H18O, the o-tolyl ring is connected through a conjugated double bond. The mol­ecule adopts an E conformation and the C—C=C—C torsion angle is 178.77 (13)°. The overall conformation may be described by the values of dihedral angles between the different planes. The terminal rings are twisted by an angle of 54.75 (8)°, while the biphenyl part is not planar, the dihedral angle between the planes of the rings being 40.65 (8)°. The dihedral angle between the benzene rings is 14.10 (7)°. There are three weak C—H⋯π inter­actions found in the crystal structure. No classic hydrogen bonds are observed.
doi:10.1107/S1600536814014317
PMCID: PMC4120573  PMID: 25161590
crystal structure
4.  2-(1H-Benzimidazol-2-yl)phenol 
The title mol­ecule, C13H10N2O, is essentially planar, the maximum deviation from the plane of the non-H atoms being 0.016 (2) Å. The imidazole ring makes a dihedral angle of 0.37 (13)° with the attached benzene ring. An intra­molecular O—H⋯N hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked through N—H⋯O hydrogen bonds, forming chains propagating in [001]. The crystal packing also features four π–π stacking inter­actions involving the imidazole ring, fused benzene ring and attached benzene ring system [centroid–centroid distances = 3.6106 (17), 3.6108 (17), 3.6666 (17) and 3.6668 (17) Å].
doi:10.1107/S1600536814001366
PMCID: PMC3998336  PMID: 24764897
5.  1,3,5-Tri-p-tolyl­pentane-1,5-diol 
In the title compound, C26H30O2, the central benzene ring forms dihedral angles of 14.85 (15) and 28.17 (14)° with the terminal benzene rings. The dihedral angle between the terminal benzene rings is 32.14 (13)°. The crystal packing exhibits two strong inter­molecular O—H⋯O hydrogen bonds, forming directed four-membered co-operative rings. A region of disordered electron density, most probably disordered ethyl acetate solvent mol­ecules, occupying voids of ca 519 Å3 for an electron count of 59, was treated using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155]. Their formula mass and unit-cell characteristics were not taken into account during refinement. The structure was refined as an inversion twin [absolute structure parameter = −0.3 (4)].
doi:10.1107/S160053681400018X
PMCID: PMC3998290  PMID: 24764851
6.  2-(Naphthalen-1-yl)-1-phenyl-1H-benzimid­azole benzene hemisolvate 
In the title compound, C23H16N2·0.5C6H6, the benzimidazole unit [maximum deviation = 0.0258 (6) Å] and the naphthalene ring system [maximum deviation = 0.0254 (6) Å] are both essentially planar and make a dihedral angle of 61.955 (17)°. The imidazole ring makes dihedral angle of 61.73 (4)° with the phenyl ring. An intra­molecular C—H⋯N hydrogen bond generates an S(6) ring motif. In the crystal, seven weak C—H⋯π inter­actions involving the fused ring system, the benzene solvent mol­ecule, the imidazole phenyl rings are observed, leading to a three-dimensional architecture.
doi:10.1107/S160053681303331X
PMCID: PMC3914093  PMID: 24526997
7.  1,5-Bis(4-chloro­phen­yl)-3-(4-methyl­phen­yl)pentane-1,5-dione 
In the title mol­ecule, C24H20Cl2O2, the central methyl­benzene ring forms dihedral angles of 42.47 (10) and 34.34 (10)° with the terminal 4-chloro­phenyl fragments. The dihedral angle between the chloro­benzene rings is 34.45 (11)°. A weak intra­molecular C—H⋯O inter­action generates an S(6) ring motif. The crystal packing exhibits weak C—H⋯O hydrogen bonds and C—H⋯π inter­actions.
doi:10.1107/S1600536813024355
PMCID: PMC3790380  PMID: 24098202
8.  10-Methyl-2-oxo-4-phenyl-2,11-di­hydro­pyrano[2,3-a]carbazole-3-carbo­nitrile 
In the title mol­ecule, C23H14N2O2, the atoms in the carbazole unit deviate from planarity [maximum deviation from mean plane = 0.1018 (8) Å]. The pyrrole ring makes dihedral angles of 4.44 (5), 3.84 (5), 2.18 (5) and 56.44 (5)° with the pyran, fused benzene rings and phenyl ring, respectively. In the crystal, pairs of N—H⋯O hydrogen bonds generate R 2 2(14) loops and a C—H⋯N inter­action is also found. Mol­ecules are further linked by a number of π–π interactions [centroid–centroid distances vary from 3.5702 (5) to 3.7068 (6) Å], forming a three-dimensional network.
doi:10.1107/S1600536813011823
PMCID: PMC3684919  PMID: 23795021
9.  7-Methyl-1-phenyl-1,10-di­hydro­pyrazolo­[3,4-a]carbazole 
In the title mol­ecule, C20H15N3, the atoms in the carbazole unit deviate from planarity [maximum deviation from mean plane = 0.1082 (15) Å]. The pyrrole ring makes dihedral angles of 3.17 (8)/4.10 (9), 7.20 (9) and 44.62 (9)° with the fused benzene, pyrazole and phenyl rings, respectively. In the crystal, mol­ecules are linked via N—H⋯N hydrogen bonds, forming an infinite chain along [010]. Mol­ecules are further linked by nine π–π [centroid–centroid distances vary from 3.6864 (11) to 3.9802 (11) Å] and one C—H⋯π inter­action, forming a three-dimensional network.
doi:10.1107/S1600536813010994
PMCID: PMC3648322  PMID: 23723942
10.  (E)-2-[(Furan-2-yl)methyl­idene]-7-methyl-2,3,4,9-tetra­hydro-1H-carbazol-1-one 
In the title mol­ecule, C18H15NO2, the atoms in the carbazole unit deviate from planarity [maximum deviation from mean plane = 0.1317 (12) Å]. The pyrrole ring makes dihedral angles of 1.01 (8) and 18.56 (10)° with the benzene and furan rings, respectively. The cyclo­hexene ring adopts a half-chair conformation. In the crystal, pairs of N—H⋯O hydrogen bonds form an R 2 2(10) ring. Mol­ecules are further linked by C—H⋯O and C—H⋯π inter­actions, forming a three-dimensional network.
doi:10.1107/S1600536812051203
PMCID: PMC3569219  PMID: 23424442
11.  2-(1-Phenyl-1H-benzimidazol-2-yl)phenol 
In the title mol­ecule, C19H14N2O, the benzimidazole unit is close to being planar [maximum deviation = 0.0253 (11) Å] and forms dihedral angles of 68.98 (6) and 20.38 (7)° with the adjacent phenyl and benzene rings; the dihedral angle between the latter two planes is 64.30 (7)°. An intra­molecular O—H⋯N hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked by C—H⋯N and C—H⋯O hydrogen bonds, and consolidated into a three-dimensional architecture by π–π stacking inter­actions, with a centroid–centroid distance of 3.8428 (12) Å.
doi:10.1107/S1600536812049859
PMCID: PMC3588362  PMID: 23476443
12.  1,2-Diphenyl-1H-benzimidazole 
In the title mol­ecule, C19H14N2, the benzimidazole unit is close to being planar [maximum deviation = 0.0102 (6) Å] and forms dihedral angles of 55.80 (2) and 40.67 (3)° with the adjacent phenyl rings; the dihedral angle between the phenyl rings is 62.37 (3)°. In the crystal, one C—H⋯N hydrogen bond and three weak C—H⋯π inter­actions involving the fused benzene ring and the imidazole ring are observed, leading to a three-dimensional architecture.
doi:10.1107/S1600536812044960
PMCID: PMC3588830  PMID: 23468795
13.  2-Methyl-3-(4-methyl­phen­yl)-5,6-diphenyl-2,3-dihydro­pyrazine 
In the title mol­ecule, C24H22N2, four atoms (N—C—C—N) of the heterocyclic ring, with their attached H atoms, and all atoms of the methyl group, are disordered over two positions; the site-occupancy factor of the major component is 0.713 (6). The major disorder component of the heterocyclic ring adopts a half-chair conformation, with all substituents equatorial. The benzene ring adjacent to the methyl group forms dihedral angles of 79.68 (11) and 80.92 (11)° with the phenyl rings; the dihedral angle between adjacent phenyl rings is 59.10 (11)°. The crystal structure features three C—H⋯π inter­actions.
doi:10.1107/S1600536812041438
PMCID: PMC3515189  PMID: 23284416
14.  2-Ethyl-3,5,6-triphenyl­pyrazine 
In the title mol­ecule, C24H20N2, the pyrazine ring is significantly distorted from planarity, presumably due to steric crowding, and its conformation is well described as a flattened twist-boat. The benzene ring adjacent to the ethyl group forms dihedral angles of 53.79 (13) and 85.47 (12)° with the other benzene rings; the dihedral angle between adjacent benzene rings is 57.90 (12)°. The ethyl group is disordered over two positions; the site-occupancy factor of the major component is 0.546 (4). No hydrogen bonds are found in the crystal structure.
doi:10.1107/S1600536812039827
PMCID: PMC3470362  PMID: 23125775
15.  2-(4-Fluoro­phen­yl)-1-(4-methyl­phen­yl)-1H-phenanthro[9,10-d]imidazole 
The phenanthrene tricyclic ring system in the title mol­ecule, C28H19FN2, is slightly skewed with a dihedral angle of 7.50 (6)° between the outer benzene rings. The p-tolyl and fluoro­benzene rings are twisted from the attached imidazole ring by 70.40 (7) and 28.33 (7)°, respectively. In the crystal, C—H⋯F hydrogen bonds link the mol­ecules into zigzag chains in [001], and weak C—H⋯π inter­actions further consolidate the crystal packing.
doi:10.1107/S1600536812037592
PMCID: PMC3470234  PMID: 23125678
16.  2-(4-Fluoro­phen­yl)-1-phenyl-1H-benzimidazole 
In the title mol­ecule, C19H13FN2, the benzimidazole unit is close to planar [maximum deviation = 0.0342 (9) Å] and forms dihedral angles of 58.94 (3) and 51.43 (3)° with the phenyl and fluoro­benzene rings, respectively; the dihedral angle between the phenyl and fluoro­benzene rings is 60.17 (6)°. In the crystal, three C—H⋯F hydrogen bonds and two weak C—H⋯π inter­actions involving the fused benzene ring lead to a three-dimensional architecture.
doi:10.1107/S1600536812035155
PMCID: PMC3435725  PMID: 22969596
17.  1-[4-(4-Isopropyl­phen­yl)-6-methyl-2-sulfanyl­idene-1,2,3,4-tetra­hydro­pyrimidin-5-yl]ethanone 
In the title mol­ecule, C16H20N2OS, the heterocyclic ring adopts a slightly distorted flattened boat conformation, and the plane through the four coplanar atoms makes a dihedral angle of 86.98 (6)° with the benzene ring. The thione, acetyl and methyl groups lie on the opposite side of the heterocyclic mean plane to the isopropylphenyl group which has an axial orientation. A weak intra­molecular C—H⋯O hydrogen bond is observed. In the crystal, molecules are linked via N—H⋯O, N—H⋯S and C—H⋯S hydrogen bonds.
doi:10.1107/S1600536812034046
PMCID: PMC3435669  PMID: 22969540
18.  1-[4-(4-Fluoro­phen­yl)-6-methyl-2-sulfanyl­idene-1,2,3,4-tetra­hydro­pyrimidin-5-yl]ethanone 
In the title mol­ecule, C13H13FN2OS, the heterocyclic ring adopts a slightly distorted flattened boat conformation, and the plane through the four coplanar atoms makes a dihedral angle of 87.45 (14)° with the benzene ring. The thione, acetyl and methyl groups lie on the opposite side of the heterocyclic mean plane to the fluorophenyl group, which has an axial orientation. N—H⋯O, N—H⋯S, C—H⋯F and C—H⋯O inter­molecular hydrogen bonds and a weak C—H⋯π inter­action involving the benzene ring are found in the crystal structure.
doi:10.1107/S1600536812033727
PMCID: PMC3435653  PMID: 22969526
19.  2-Chloro-7,8,9,10-tetra­hydro­cyclo­hepta­[b]indol-6(5H)-one 
In the title mol­ecule, C13H12ClNO, the dihedral angle between the benzene and pyrrole rings is 1.38 (9)°. The cyclo­heptene ring adopts a distorted twist chair and sofa conformation. Inter­molecular N—H⋯O hydrogen bonds form an R 2 2(10) loop in the crystal packing. Further, weak C—H⋯O and C—H⋯π (involving the benzene ring) inter­actions are found in the crystal structure.
doi:10.1107/S1600536812022945
PMCID: PMC3379447  PMID: 22719645
20.  1-(3,5-Dimeth­oxy­phen­yl)-2-(4-fluoro­phen­yl)-4,5-dimethyl-1H-imidazole 
In the title compound, C19H19FN2O2, the imidazole ring is essentially planar [maximum deviation = 0.0030 (8) Å] and makes dihedral angles of 66.45 (7) and 29.98 (7)° with the benzene rings attached to the ring N and C atoms, respectively. The dihedral angle between the two benzene rings is 64.79 (7)°. A C—H⋯π inter­action is found in the crystal structure. The two meth­oxy groups were found to be disordered over two sets of sites with occupancy factors of 0.803 (4) and 0.197 (4). The F atom is disordered over two sites with occupancy factors of 0.929 (4) and 0.071 (4).
doi:10.1107/S1600536811055012
PMCID: PMC3274949  PMID: 22346902
21.  1-(4-Methyl­benz­yl)-2-(4-methyl­phen­yl)-1H-benzimidazole 
The title compound, C22H20N2, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. The benzimidazole units are almost planar [maximum deviations = 0.0161 (8) Å for A and 0.0276 (8) Å for B]. The dihedral angles between the benzimidazole unit and the benzene rings of the 4-methyl­benzyl and 4-methyl­phenyl groups are 76.64 (3) and 46.87 (4)°, respectively, in mol­ecule A. The corresponding values in mol­ecule B are 86.31 (2) and 39.14 (4)°. The dihedral angles between the planes of the two benzene rings are 73.73 (3) and 80.69 (4)° in mol­ecules A and B, respectively. Pairs of weak inter­molecular C—H⋯N hydrogen bonds link B mol­ecules, forming centrosymmetric dimers with R 2 2(8) ring motifs. There are no significant corresponding inter­actions involving the A mol­ecules.
doi:10.1107/S160053681105077X
PMCID: PMC3239139  PMID: 22199987
22.  2-(2-Chloro­phen­yl)-3-methyl-5,6-diphenyl-2,3-dihydro­pyrazine 
In the title mol­ecule, C23H19ClN2, the heterocyclic ring adopts a screw-boat conformation, with all substituents equatorial. The benzene ring at position 2 makes dihedral angles of 77.88 (12) and 76.31 (12)° with the phenyl rings at positions 5 and 6, respectively. The dihedral angle between the phenyl rings at positions 5 and 6 is 70.05 (10)°. The Cl atom is disordered over two positions with occupancy factors of 0.946 (5) and 0.054 (5). In the crystal, C—H⋯π inter­actions are found.
doi:10.1107/S1600536811036336
PMCID: PMC3201404  PMID: 22065837
23.  2-(4-Fluoro­phen­yl)-1-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline monohydrate 
In the title compound, C25H15FN4·H2O, the fused ring system is essentially planar [maximum deviation of 0.0822 (14) Å]. The imidazole ring makes dihedral angles of 76.83 (7) and 32.22 (7)° with the phenyl group attached to nitro­gen and the fluoro­benzene group to carbon, respectively. The dihedral angle between the two phenyl rings is 72.13 (7)°. Inter­molecular O—H⋯N, O—H⋯F, C—H⋯F, C—H⋯O and C—H⋯N hydrogen bonds are found in the crystal structure.
doi:10.1107/S1600536811026328
PMCID: PMC3212347  PMID: 22091004
24.  9-Ethyl-N-(3-nitro­benzyl­idene)-9H-carbazol-3-amine 
The title compound, C21H17N3O2, crystallizes with two mol­ecules in the asymmetric unit. The carbazole groups show relatively small deviations from planarity [maximum displacements from the mean carbazole plane are 0.077 (7) and 0.101 (7) Å]. The dihedral angles between the 3-nitro­benzyl­idene­amine and carbazole groups are 37.9 (1) and 37.0 (1)° in the two mol­ecules.
doi:10.1107/S1600536811023890
PMCID: PMC3151935  PMID: 21837172
25.  6-Methyl-2,3,4,9-tetra­hydro-1H-carbazole-1-thione 
In the title mol­ecule, C13H13NS, the dihedral angle between the benzene ring and the fused pyrrole ring is 0.71 (8)° and the cyclo­hexene ring is in an envelope form. The (CH2)3 atoms of the cyclo­hexene ring are disordered over two positions; the site-occupancy factor for the major component refined to 0.862 (4). In the crystal, inter­molecular N—H⋯S hydrogen bonds lead to the formation of centrosymmetric aggregates via an R 2 2(10) ring.
doi:10.1107/S1600536811019246
PMCID: PMC3151814  PMID: 21837047

Results 1-25 (86)