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1.  N,N′-Bis(phenyl­carbamo­thio­yl)benzene-1,3-dicarboxamide 
The asymmetric unit of the title compound, C22H18N4O2S2, contains two mol­ecules. In one of them, the dihedral angles between the central benzene ring and the phenyl rings are 16.97 (8) and 20.97 (8)°, while the phenyl rings make a dihedral angle of 37.87 (8)°. In the other mol­ecule, the corresponding values are 34.92 (7), 53.90 (7) and 60.68 (8)°, respectively. In each mol­ecule, two intra­molecular N—H⋯O hydrogen bonds generate S(6) rings and a short C—H⋯S contact also occurs. In the crystal, N—H⋯S, N—H⋯O, C—H⋯O and C—H⋯S inter­actions link the mol­ecules into a three-dimensional network.
doi:10.1107/S1600536813020163
PMCID: PMC3884437  PMID: 24427019
2.  N-tert-But­oxy­carbonyl-α-(2-fluoro­benzyl)-l-proline 
In the title compound, C17H22FNO4, the pyrrolidine ring adopts an envelope conformation with the disordered com­ponents of the methylene C atom, with site occupancies of 0.896 (7) and 0.104 (7), being the flap on either side of the mean plane involving the other atoms of the ring. The carb­oxy­lic acid group forms dihedral angles of 72.06 (11) and 45.44 (5)° with the N-tert-but­oxy­carbonyl group and the 2-fluoro­benzyl group, respectively. In the crystal, two-dimensional layers of mol­ecules parallel to (001) are built through an R 4 4(23) motif generated via O—H⋯O, C—H⋯O and C—H⋯F inter­actions, and an R 2 2(11) motif generated by C—H⋯O and C—H⋯F inter­actions.
doi:10.1107/S1600536813019788
PMCID: PMC3793788  PMID: 24109375
3.  Ethyl 2-[5-(4-fluoro­phen­yl)pyridin-3-yl]-1-[3-(2-oxopyrrolidin-1-yl)prop­yl]-1H-benzimidazole-5-carboxyl­ate 
In the title compound, C28H27FN4O3·H2O, the benzimidazole ring system is essentially planar with a maximum deviation of 0.028 (1) Å. It makes dihedral angles of 47.59 (5) and 60.31 (5)°, respectively, with the pyridine and benzene rings, which make a dihedral angle of 22.58 (6)° with each other. The pyrrolidine ring shows an envelope conformation with one of the methyl­ene C atoms as the flap. In the crystal, the components are connected into a tape along the b-axis direction through O—H⋯O and O—H⋯N hydrogen bonds and a π–π inter­action between the pyridine and benzene rings [centroid–centroid distance of 3.685 (8) Å]. The tapes are further linked into layers parallel to the ab plane by C—H⋯O and C—H⋯F inter­actions.
doi:10.1107/S1600536813014177
PMCID: PMC3772454  PMID: 24046597
4.  Ethyl 2-[4-(di­methyl­amino)­phen­yl]-1-phenyl-1H-benzimidazole-5-carboxyl­ate 
In the title compound, C24H23N3O2, the benzimidazole ring system makes dihedral angles of 7.28 (5) and 67.17 (5)°, respectively, with the planes of the benzene and phenyl rings, which in turn make a dihedral angle of 69.77 (6)°. In the crystal, mol­ecules are connected by C—H⋯N and C—H⋯O inter­actions, forming a layer parallel to the bc plane. A π–π inter­action, with a centroid–centroid distance of 3.656 (1) Å, is observed in the layer.
doi:10.1107/S1600536813012440
PMCID: PMC3685043  PMID: 23795062
5.  4′-(4-Fluoro­phen­yl)-1′-methyl­dispiro­[indane-2,2′-pyrrolidine-3′,2′′-indane]-1,3,1′′-trione methanol hemisolvate 
The asymmetric unit of the title compound, C29H24FNO5·0.5CH3OH, contains two independent mol­ecules and a one methanol solvent mol­ecule. The methanol mol­ecule is O—H⋯O hydrogen bonded to one of the independent mol­ecules. The pyrrolidine rings in both mol­ecules adopt half-chair conformations, while the cyclo­pentane rings within the indane groups are in flattened envelope conformations, with the spiro C atoms forming the flaps. The benzene rings of the indane ring systems form a dihedral angle of 35.06 (7)° in one independent mol­ecule and 31.16 (8)° in the other. The fluoro-substituted benzene ring forms dihedral angles of 65.35 (6) and 85.87 (7)° with the indane group benzene rings in one mol­ecule, and 72.78 (8) and 77.27 (8)° in the other. In each mol­ecule, a weak intra­molecular C—H⋯O hydrogen bond forms an S(6) ring motif. In the crystal, weak C—H⋯O, C—H⋯N and C—H⋯F hydrogen bonds link the mol­ecules into a three-dimensional network.
doi:10.1107/S1600536813009987
PMCID: PMC3648276  PMID: 23723896
6.  N-But­oxy­carbonyl-5-oxo-l-proline ethyl ester 
The mol­ecular structure of the title compound, C12H19NO5, may be visualized as made up of two nearly perpendicular planes [dihedral angle = 87.39 (12)°] and its crystal structure is a good example of C—H⋯O inter­actions assuming significance in optimizing supra­molecular aggregation in crystals in a mol­ecule which is severely imbalanced in terms of donors to acceptor atoms. The pyrrolidine ring adopts a (3 T 2) twist conformation with puckering parameters Q = 0.2630 (4) Å and ϕ = 59 (9)°. The crystal structure features R 2 4(10) and R 3 4(26) ring motifs formed by four weak C—H⋯O inter­actions, leading to supra­molecular sheets lying parallel to the bc plane.
doi:10.1107/S1600536813007265
PMCID: PMC3629616  PMID: 23634103
7.  3-{5-Eth­oxy­carbonyl-1-[3-(2-oxopyrrol­idin-1-yl)prop­yl]-1H-benzimidazol-2-yl}benzoic acid 
In the title compound, C24H25N3O5, the eth­oxy group is disordered over two orientations in a 0.853 (14):0.147 (14) ratio. The benzimadazole ring system (r.m.s. deviation = 0.016 Å) makes a dihedral angle of 35.47 (7)° with the attached benzene ring. The pyrrolidine ring adopts an envelope conformation with a methyl­ene C atom as the flap. In the crystal, inversion dimers linked by pairs of O—H⋯N hydrogen bonds generate R 2 2(16) loops. C—H⋯O inter­actions link the dimers into a three-dimensional network.
doi:10.1107/S1600536813001116
PMCID: PMC3569823  PMID: 23424569
8.  (3′R)-3′-Benzyl-2′,3′-dihydro-1H-spiro­[indole-3,1′-naphtho­[2,3-c]pyrrole]-2,4′,9′-trione 
In the title compound, C26H18N2O3, the maximum deviations from planarity for the tetra­hydro-1H-naphtho­[2,3-c]pyrrole and indoline rings systems are 0.091 (1) and 0.012 (2) Å, respectively. These ring systems make a dihedral angle of 89.95 (6)° with each other and they make dihedral angles of 73.42 (8) and 71.28 (9)°, respectively, with the benzene ring. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R 2 2(8) loops and C—H⋯O inter­actions connect the dimers into corrugated sheets lying parallel to the bc plane.
doi:10.1107/S1600536812036227
PMCID: PMC3435804  PMID: 22969650
9.  (1S,3R)-3-Isobutyl-2,3-dihydro­spiro[benzo[f]isoindole-1,3′-indoline]-2′,4,9-trione methanol monosolvate 
In the title compound, C23H20N2O3·CH3OH, the hexa­hydro-1H-benzo[f]isoindole and indoline rings are planar, with maximum deviations of 0.092 (1) and −0.095 (1) Å, respectively. The dihedral angle between these two rings is 88.03 (4)°. An O—H⋯N inter­action links the main mol­ecule and the methanol solvent mol­ecule. An intra­molecular C—H⋯O inter­action forms an S(6) ring motif. In the crystal, the mol­ecules form two-dimensional layers parallel to the bc plane through N—H⋯O and C—H⋯O inter­actions.
doi:10.1107/S1600536812032643
PMCID: PMC3414972  PMID: 22904959
10.  (E)-4-Hy­droxy-N′-(2-hy­droxy-4-meth­oxy­benzyl­idene)benzohydrazide 
In the title compound, C15H14N2O4, the dihedral angle between the benzene rings is 40.59 (4)° and an intra­molecular O—H⋯N hydrogen bond generates an S(6) ring. In the crystal, N—H⋯O, O—H⋯O and C—H⋯O inter­actions link the mol­ecules into a three-dimensional network.
doi:10.1107/S1600536812027201
PMCID: PMC3394058  PMID: 22798923
11.  3,3′-Diethyl-1,1′-(1,4-phenyl­ene­dimethyl­ene)diimidazol-3-ium bis­(hexa­fluoro­phosphate) 
In the title mol­ecular salt, C18H24N4 2+·2PF6 −, the complete dication is generated by a crystallographic inversion centre. The central benzene ring makes a dihedral angle of 77.19 (9)° with each of the imidazole rings. In the crystal, C—H⋯F inter­actions link the cations and anions into layers lying parallel to the bc plane. The hexa­fluoro­phosphate anion is disordered over two sets of sites in a 0.520 (11):0.480 (11) ratio.
doi:10.1107/S1600536812028966
PMCID: PMC3394059  PMID: 22798924
12.  Bromido({2-[2-(diphenyl­phosphan­yl)benzyl­idene]hydrazin-1-yl­idene}(4-meth­oxy­anilino)methane­thiol­ato)palladium(II) acetone monosolvate 
In the title compound, [PdBr(C27H23N3OPS)]·C3H6O, the coordination geometry about the PdII atom is distorted square-planar, arising from the attached Br, S, P and N atoms (N and Br are trans), the maximum deviation from the plane being 0.2053 (4) Å for the N atom. The three benzene rings attached to the P atom make dihedral angles of 69.78 (7), 87.05 (7) and 77.50 (7)° with each other. An intra­molecular C—H⋯N hydrogen bond forms an S(6) ring motif. In the crystal, the complex mol­ecules form infinite chains along the a-axis direction through C—H⋯Br inter­actions, and a C—H⋯O inter­action links the main mol­ecule with the acetone solvent mol­ecule.
doi:10.1107/S1600536812028760
PMCID: PMC3393237  PMID: 22807805
13.  3,3′-Di-n-propyl-1,1′-(1,3-phenyl­ene­dimethyl­ene)di(1H-imidazol-3-ium) bis­(hexa­fluorophosphate) 
In the title compound, C20H28N4 2+·2PF6 −, the dihedral angles between the benzene ring and the imidazole rings are 70.18 (11) and 69.83 (11)°, while the imidazole rings form a dihedral angle of 40.52 (12)°. In the crystal, weak C—H⋯F inter­actions link the mol­ecules into a two-dimensional network parallel to (001). A π–π inter­action with a centroid–centroid distance of 3.601 (1) Å is also observed in the crystal structure.
doi:10.1107/S1600536812026955
PMCID: PMC3393961  PMID: 22798826
14.  2-Cyano-N′-[(E)-1-(2-oxo-2H-chromen-3-yl)ethyl­idene]acetohydrazide 
In the title compound, C14H11N3O3, the chromene ring is almost planar, with a maximum deviation of 0.065 (2) Å from the mean plane for one of the C atoms. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R 2 2(8) loops. The dimers are linked by C—H⋯N and C—H⋯O inter­actions into a three-dimensional network. An aromatic π–π stacking inter­action, with a centroid–centroid distance of 3.562 (10) Å, is also observed.
doi:10.1107/S1600536812019915
PMCID: PMC3393277  PMID: 22807834
15.  (E)-4-Hy­droxy-N′-(2-meth­oxy­benzyl­idene)benzohydrazide 
In the title compound, C15H14N2O3, the dihedral angle between the benzene rings is 66.56 (5)°. In the crystal, N—H⋯O, O—H⋯O and C—H⋯O inter­actions link the mol­ecules into a three-dimensional network. A π–π inter­action, with a centroid–centroid distance of 3.628 (6) Å, helps to establish the packing.
doi:10.1107/S1600536812021952
PMCID: PMC3379405  PMID: 22719603
16.  3,3′-Dicyclo­pentyl-1,1′-(1,3-phenyl­enedimethyl­ene)dibenzimidazol-1-ium bis­(hexa­fluoro­phosphate) 
In the title compound, C32H36N4 2+·2PF6 −, the cation and the anions each have crystallographic twofold rotation symmetry. The benzimidazole ring is almost planar [r.m.s. deviation = 0.0161 (1) Å] and makes a dihedral angle of 5.77 (4)° with its symmetry-related component and a dihedral angle of 80.96 (5)° with the central benzene ring. The cyclo­pentyl ring adopts a half-chair conformation. In the crystal, mol­ecules are linked into a three-dimensional network through C—H⋯F hydrogen bonds. A C—H⋯π inter­action is also observed.
doi:10.1107/S160053681202274X
PMCID: PMC3379432  PMID: 22719630
17.  3,3′-[1,2-Phenyl­enebis(methyl­ene)]bis­(1-ethyl-1H-benzimidazol-1-ium) bis­(hexa­flourophosphate) 
In the title compound, C26H28N4 2+·2PF6 −, the complete cation is generated by a crystallographic twofold axis. The benz­imidazole ring is almost planar (r.m.s. deviation = 0.0207 Å) and makes dihedral angles of 50.12 (2)° with its symmetry-related component and 65.81 (2)° with the central benzene ring. In the crystal, mol­ecules are linked into a three-dimensional network by C—H⋯F inter­actions. A π–π inter­action with a centroid–centroid distance of 3.530 (1) Å is observed. Four F atoms of the hexa­fluoro­phosphate anion are disordered over two sets of sites in a 0.889 (6):0.111 (6) ratio.
doi:10.1107/S1600536812019344
PMCID: PMC3379238  PMID: 22719436
18.  6-Meth­oxy-1-(4-meth­oxy­phen­yl)-1,2,3,4-tetra­hydro-9H-β-carbolin-2-ium acetate 
In the title compound, C19H21N2O2 +·C2H3O2 −, the 1H-indole ring system is essentially planar [maximum deviation = 0.0257 (14) Å] and forms a dihedral angle of 87.92 (7) Å with the benzene ring attached to the tetra­hydro­pyridinium fragment. The tetra­hydro­pyridinium ring adopts a half-chair conformation. In the crystal, cations and anions are linked by inter­ionic N—H⋯O, C—H⋯O and C—H⋯N hydrogen bonds into chains along the a axis.
doi:10.1107/S1600536812016753
PMCID: PMC3344593  PMID: 22590355
19.  {5,5′-Dimeth­oxy-2,2′-[2,2-dimethyl­propane-1,3-diylbis(nitrilo­methanylyl­idene)]diphenolato}palladium(II) 
In the title compound, [Pd(C21H24N2O4)], the complete mol­ecule is generated by crystallographic mirror symmetry with the Pd and three C atoms lying on the mirror plane. The Pd—O and Pd—N distances are 1.9932 (6) and 2.0029 (7) Å, respectively. The dihedral angle between two benzene rings of the ligand is 79.21 (4)°. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into layers parallel to the ab plane. These planes are further connected by C—H⋯O inter­actions, forming a three-dimensional network.
doi:10.1107/S1600536812013128
PMCID: PMC3343897  PMID: 22589865
20.  Bis(6-meth­oxy-1-methyl-2,3,4,9-tetra­hydro-1H-β-carbolin-2-ium) tetra­chloridozincate(II) dihydrate 
The asymmetric unit of the title compound, (C13H17N2O)2[ZnCl4]·2H2O, contains two tetra­hydro­harmine cations, one tetra­chloro­zincate(II) anion and two water mol­ecules. In the cations, the two 1H-indole ring systems are essentially planar, with maximum deviations of 0.016 (2) and 0.018 (2) Å, and both tetra­hydro­pyridinium rings show a half-chair conformation. The ZnII complex anion has a distorted tetra­hedral geometry. In the crystal, inter­molecular N—H⋯O, N—H⋯Cl, O—H⋯O, O—H⋯Cl and C—H⋯O hydrogen bonds link the components into a three-dimensional network. A π–π inter­action with a centroid–centroid distance of 3.542 (14) Å is also observed.
doi:10.1107/S1600536812011130
PMCID: PMC3343857  PMID: 22589831
21.  4-(4-Fluoro­benzene­sulfonamido)­phenyl 4-fluoro­benzene­sulfonate 
In the title compound, C18H13F2NO5S2, the complete mol­ecule is generated by a crystallographic inversion centre, and the O atom and the N—H group attached to the central ring are statistically disordered. The dihedral angle between the central and terminal benzene rings is 64.03 (6)°. In the crystal, N—H⋯O, C—H⋯F and C—H⋯O inter­actions link the mol­ecules into a three-dimensional network.
doi:10.1107/S1600536812009877
PMCID: PMC3344047  PMID: 22589956
22.  4-(3-Methyl­benzene­sulfonamido)­phenyl 3-methyl­benzene­sulfonate 
The complete mol­ecule of the title compound, C20H19NO5S2, is generated by a crystallographic twofold axis and the O atom and N—H group attached to the central benzene ring are statistically disordered. The dihedral angle between the central and terminal benzene rings is 56.91 (5)° and that between the terminal benzene rings is 29.80 (5)°. In the crystal, N—H⋯O hydrogen bonding links the mol­ecules into sheets lying parallel to the ab plane.
doi:10.1107/S1600536811054808
PMCID: PMC3274951  PMID: 22346904
23.  trans-Tetra­carbonyl­bis­[tris­(3-fluoro­phen­yl)phosphane]chromium(0) 
In the title compound, [Cr(C18H12F3P)2(CO)4], the Cr atom is octa­hedrally coordinated by four carbonyl ligands and the two tertiary phosphanes, which are trans to each other. The three benzene rings in one phosphane ligand make dihedral angles of 53.50 (9), 75.51 (10) and 80.63 (10)° with each other, while in the other ligand these angles are 51.92 (10), 78.56 (11) and 86.80 (10)°. C—H⋯O and C—H⋯F inter­actions link the mol­ecules into a three-dimensional network. Each of the F atoms is disordered over two positions with refined occupancies of 0.944 (3):0.056 (3), 0.702 (4):0.298 (4), 0.829 (4):0.171 (4), 0.567 (4):0.433 (4), 0.545 (4):0.455 (4) and 0.920 (4):0.080 (4).
doi:10.1107/S1600536811045284
PMCID: PMC3238589  PMID: 22199480
24.  5-[(E)-Benzyl­idene]-2-hy­droxy-8,9-di­phenyl-3,10-diaza­hexa­cyclo­[10.7.1.13,7.02,11.07,11.016,20]henicosa-1(19),12(20),13,15,17-pentaen-6-one 
In the title compound, C38H30N2O2, the acenaphthyl­ene ring is close to being planar [maximum deviation = 0.1047 (11) Å]. The dihedral angles between the three benzene rings and the acenaphthyl­ene system are 39.47 (3), 37.65 (3) and 44.47 (3)°. An intra­molecular O—H⋯N inter­action forms an S(5) hydrogen-bond ring motif. In the crystal, mol­ecules are linked into [101] chains by a set of C—H⋯O inter­actions.
doi:10.1107/S1600536811040645
PMCID: PMC3247611  PMID: 22219916
25.  cis-[1,2-Bis(diphenyl­arsan­yl)ethane-κ2 As,As’]tetra­carbonyl­chromium(0) 
In the title compound, [Cr(C26H24As2)(CO)4], the Cr atom is octa­hedrally coordinated by four carbonyl ligands and one bidentate 1,2-bis­(diphenyl­arsan­yl)ethane ligand, which chelates in a cis manner with an As—Cr—As bite angle of 82.513 (9)°. The dihedral angles between the pairs of benzene rings attached to each As atom are 84.63 (9) and 77.15 (8)°. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, forming infinite chains along the a axis. The crystal structure is further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536811032314
PMCID: PMC3200751  PMID: 22065153

Results 1-25 (51)