PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-25 (1153617)

Clipboard (0)
None

Related Articles

1.  1-[(3RS,4RS)-1-Benzyl-4-methyl­piperi­din-3-yl]-1,6-dihydro­imidazo[4,5-d]pyrrolo­[2,3-b]pyridine hemihydrate 
The benzyl residue in the title compound, C21H23N5·0.5H2O, is oriented at a dihedral angle of 83.8 (3)° towards the 1,6-dihydro­imidazo[4,5-d]pyrrolo­[2,3-b]pyridine system. The piperidine ring adopts a chair conformation with the cis substituents displaying a torsion angle of −45.91 (16)°. In the crystal, mol­ecules are accumulated as racemic dimers by two inter­molecular hydrogen bonds between the pyrrolo­pyridine systems. Another hydrogen bond is formed between the imidazole ring and the cocrystallized water mol­ecule, which is located on a twofold rotation axis.
doi:10.1107/S1600536812039980
PMCID: PMC3470401  PMID: 23125814
2.  1-Benzyl-6,8-dimethyl-4-phenyl-2-tosyl-1,2,3,3a,4,6,7,8,9,9b-deca­hydro­pyrrolo[3,4-c]pyrano[6,5-d]pyrimidine-7,9-dione 
The mol­ecule of the title compound, C31H31N3O5S, adopts a folded conformation, with the sulfonyl-bound phenyl ring lying over the pyrimidine ring [dihedral angle = 12.04 (6)° and centroid–centroid separation = 3.6986 (8) Å]. The pyrrolidine ring adopts a twist conformation, the dihydro­pyran ring is in a half-chair conformation and the two rings are cis-fused. The tosyl group is attached to the pyrrolidine ring in an equatorial position while the benzyl group is axially attached. The mol­ecular structure is stabilized by weak C—H⋯O hydrogen bonds and C—H⋯π inter­actions. In the crystal, pairs of mol­ecules related by inversion symmetry are linked by C—H⋯O hydrogen bonds, forming chains propagating along the c axis which are cross-linked into a three-dimensional framework by further C—H⋯O links.
doi:10.1107/S1600536809044341
PMCID: PMC2971200  PMID: 21578488
3.  6-Nitro-2,3-dihydro-1H-pyrrolo­[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione 
In the two mol­ecules of the asymmetric unit of the title compound, C12H11N3O4, the seven-membered diazepine ring adopts a boat conformation (with the two phenyl­ene C atoms representing the stern and the methine C atom the prow). The five-membered pyrrole ring, which has an envelope conformation, makes dihedral angles of 60.47 (10) and 54.69 (9)° with the benzene ring of the benzodiazepine unit in the two mol­ecules. In the crystal, inter­molecular N—H⋯O hydrogen bonds and π–π stacking inter­actions [centroid–centroid distance = 3.8023 (7)–3.8946 (7) Å] lead to the formation of a three-dimensional framework.
doi:10.1107/S1600536811024500
PMCID: PMC3213458  PMID: 22091037
4.  2-Methyl-3-(5-methyl-2-thien­yl)-5-phenyl­perhydro­pyrrolo[3,4-d]isoxazole-4,6-dione 
In the mol­ecule of the title compound, C17H16N2O3S, the phenyl ring is oriented with respect to the thio­phene and succinimide rings at dihedral angles of 88.08 (3) and 57.81 (3)°, respectively; the dihedral angle between the thio­phene and succinimide rings is 35.69 (3)°. The isoxazole ring adopts an envelope conformation with the N atom at the flap position. In the crystal structure, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into infinite chains along the b axis. Weak C—H⋯π inter­actions may further stabilize the structure.
doi:10.1107/S1600536809009209
PMCID: PMC2968779  PMID: 21582577
5.  3-Benzyl-7-meth­oxy-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexa­hydro-1H-pyrrolo[3,4-b]quinoline 
In the title compound, C32H32N2O3S, the pyrrolidine ring adopts an envelope conformation with the methine C atom nearest to the phenyl ring as the flap atom. The tetra­hydro­pyridine ring has a half-chair conformation. The two rings are trans-fused. The phenyl ring bound to the tetra­hydro­pyridine is oriented almost perpendicular [dihedral angle = 86.35 (10)°] to the fused benzene ring. The dihedral angle between the benzyl­phenyl ring and the sulfonyl-bound phenyl ring is 69.43 (10)°. A very weak N—H⋯π inter­action is observed in the mol­ecular structure. In the crystal, mol­ecules translated one unit along the b axis are linked into C(10) chains by C—H⋯O hydrogen bonds; adjacent chains are linked via C—H⋯π inter­actions, forming a two-dimensional network parallel to the bc plane.
doi:10.1107/S1600536809044973
PMCID: PMC2971011  PMID: 21578528
6.  2,4-Diphenyl-6-trifluoro­methyl-2,3-dihydro-1H,5H-pyrrolo­[3,4-c]pyrrole-1,3-dione 
The asymmetric unit of the title compound, C19H11F3N2O2, contains two crystallographically unique mol­ecules which differ in the rotation of a phenyl ring and a –CF3 substituent. The dihedral angles involving the pyrrole ring and the attached phenyl ring are 62.82 (8) and 71.54 (7)° in the two molecules. The difference in the rotation of the CF3 groups with respect to the pyrrolo rings to which they are attached is 23.5(1)°. For one mol­ecule, there is a close contact between an H atom and the centroid of the phenyl ring of an adjacent mol­ecule (2.572 Å). A similar contact is lacking in the second mol­ecule. In the crystal, N—H⋯O inter­actions connect adjacent mol­ecules into a chain normal to (01). Crystallographically unique mol­ecules alternate along the hydrogen-bonded chains.
doi:10.1107/S1600536812001675
PMCID: PMC3275242  PMID: 22347098
7.  (3R,3aS,6aR)-2,5-Dimethyl-3-(5-phenyl-2-thien­yl)perhydro­pyrrolo[3,4-d][1,2]oxazole-4,6-dione 
The crystal structure of the title compound, C17H16N2O3S, exhibits intra­molecular C—H⋯S and inter­molecular C—H⋯S and C—H⋯O hydrogen bonds, C—S⋯N [S⋯N = 3.033 (2) Å and C—S⋯N = 142.76 (9)°] inter­actions, and C—H⋯π inter­actions; these inter­actions generate S(4), S(6) and R 2 2(14) ring motifs. The isoxazole ring adopts an envelope conformation, with the N atom displaced by 0.672 (2) Å from the plane of the other ring atoms. The thio­phene ring is oriented with respect to the succinimide and phenyl rings at dihedral angles of 40.03 (12) and 5.21 (13)°, respectively. The dihedral angle between the succinimide and phenyl rings is 39.38 (12)°.
doi:10.1107/S1600536808020102
PMCID: PMC2962057  PMID: 21203142
8.  Ethyl 2-phenyl-5,6-dihydro­pyrrolo­[2,1-a]isoquinoline-3-carboxyl­ate 
In the title compound, C21H19NO2, the six-membered heterocycle assumes a screw-boat conformation. The phenyl ring is oriented with respect to the pyrrole ring at a dihedral angle of 64.76 (10)°. An intra­molecular C—H⋯O hydrogen bond helps to stabilize the mol­ecular structure. There are weak C—H⋯π inter­actions between inversion-related mol­ecules in the crystal.
doi:10.1107/S1600536812024853
PMCID: PMC3393290  PMID: 22807847
9.  3-(4-Chloro­phen­yl)-4-(4-methoxyphen­yl)-6-(phenyl­selenylmeth­yl)-2,3,3a,3b,4,5,5a,6,1′′,2′′,3′′,4′′-do­deca­hydro­azeto[2′,3′:3,4]pyrrolo[1,2-b]isoxazole-2-spiro-2′′-naphthalene-5,1′′-dione 
In the title compound, C36H31ClN2O4Se, the four-membered β-lactam ring is fused to a pyrrolidine ring. The central five-membered ring of the fused tricyclic system exhibits an envelope conformation with the N atom as the flap, while the other five-membered ring exhibits a twist conformation. The chloro­phenyl ring is almost perpendicular to the pyrrolidine ring, making a dihedral angle of 73.45 (1)°. The crystal structure is stabilized by weak inter­molecular C—H⋯O inter­actions and the packing is further enhanced by C—H ⋯N inter­actions and π–π inter­actions between benzene rings of tetra­lone groups in mol­ecules related by an inversion center, with a centroid–centroid separation of 3.8923 (2) Å.
doi:10.1107/S1600536808006570
PMCID: PMC2960925  PMID: 21202107
10.  1-[2-(Benzyl­amino)-4-pyrid­yl]-2-(4-fluoro­phen­yl)ethane-1,2-dione 
The crystal structure of the title compound, C20H15FN2O2, contains two crystallographically independent mol­ecules, which are related by a pseudo-inversion center and linked into dimers via inter­molecular N—H⋯N hydrogen bonds. The 4-fluoro­phenyl ring of mol­ecule A makes dihedral angles of 17.17 (16) and 62.25 (15)°, respectively, with the phenyl and pyridine rings. The 4-fluoro­phenyl ring of mol­ecule B makes dihedral angles of 8.50 (16) and 64.59 (15)°, respectively, with the phenyl and pyridine rings. The dihedral angle between the pyridine ring and the phenyl ring of mol­ecule A [60.97 (15)°] is bigger than in mol­ecule B [59.49 (15)°]. The dihedral angle between the two pyridine rings is 1.37 (14)° and between the two phenyl rings is 3.64 (16)°.
doi:10.1107/S1600536809019801
PMCID: PMC2969582  PMID: 21583289
11.  7-(Benzyl­sulfan­yl)-5-(2-methoxy­phen­yl)-1,3-dimethyl-5,6-dihydro­pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione 
In the mol­ecule of the title compound, C22H22N4O3S, the benzene and phenyl rings are oriented at a dihedral angle of 88.72 (4)°. The other two rings have flattened-boat conformations. In the crystal structure, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules.
doi:10.1107/S160053680802401X
PMCID: PMC2960738  PMID: 21201659
12.  3-Benzyl-7-bromo-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexa­hydro-1H-pyrrolo[3,4-b]quinoline 
In the title compound, C31H29BrN2O2S, the pyrrolidine ring is in a twist conformation and the tetra­hydro­pyridine ring adopts an envelope conformation with the methine C atom adjacent to the NH group as the flap atom; the two rings are trans-fused. The bromo­benzene ring and the nearest phenyl ring form a dihedral angle of 82.72 (10)°. The benzyl phenyl and the tosyl phenyl rings are oriented at a dihedral angle of 75.57 (11)°. An intra­molecular N—H⋯π inter­action is observed. In the crystal, mol­ecules are linked into chains running along [101] by C—H⋯O hydrogen bonds and the chains are cross-linked via weak C—H⋯π inter­actions.
doi:10.1107/S1600536809045875
PMCID: PMC2971917  PMID: 21578741
13.  2,5-Dimethyl-3-(3-methyl­thio­phen-2-yl)perhydro­pyrrolo[3,4-d]isoxazole-4,6-dione 
The crystal structure of the title compound, C12H14N2O3S, exhibits intra­molecular C—H⋯S and inter­molecular C—H⋯S, C—H⋯O hydrogen bonds, C—S⋯N [S⋯N = 2.980 (2) Å, C—S⋯N = 145.78 (17)°] and C—H⋯π inter­actions; these inter­actions generate two C(5) chains and S(4), S(6) and R 4 4(28) ring motifs. The isoxazole ring has an envelope conformation; the N atom, which is the flap atom, is displaced by 0.261 (2) Å from the plane defined by the remaining four atoms. The dihedral angle between the succinimide and thio­phene rings is 46.8 (2)°.
doi:10.1107/S1600536808012993
PMCID: PMC2961365  PMID: 21202616
14.  1-Benzyl-5-meth­oxy-2′,3-dimethyl-4,6-dioxa-2-aza­spiro­[bicyclo­[3.2.0]hept-2-ene-7,4′-isoquinoline]-1′,3′(2′H,4′H)-dione 
In the isoquinoline ring system of the title mol­ecule, C22H20N2O5, the N-heterocyclic ring is in a half-boat conformation. The dioxa-2-aza­spiro ring is essentially planar [maximum deviation = 0.026 (1) Å] and forms dihedral angles of 22.53 (5) and 64.46 (5)° with the benzene and phenyl rings, respectively. The mol­ecular structure is stabilized by a weak intra­molecular C—H⋯O hydrogen bond, which generates an S(7) ring motif. In the crystal, mol­ecules are linked via weak inter­molecular C—H⋯O and C—H⋯N hydrogen bonds into layers parallel to (102).
doi:10.1107/S160053681101600X
PMCID: PMC3120373  PMID: 21754712
15.  (6′R*,7′R*)-7′-(1,3,-Diphenyl-1H-pyrazol-4-yl)-1,2,5′,6′,7′,7a’,3′′,4′′-octa­hydro-1′H,2′′H-dispiro­[acenaphthyl­ene-1,5′-pyrrolo­[1,2-c][1,3]thia­zole-6′,3′′-[1]benzopyran]-2,4′′-dione 
In the title compound, C40H29N3O3S, the pyran ring adopts a sofa conformation, the thia­zolidine ring adopts a twisted conformation and the pyrrolidine ring adopts an envelope conformation with the N atom as the flap. The pyrazole ring is essentially planar [maximum deviation = 0.002 (2) Å] and forms dihedral angles of 4.8 (1) and 39.0 (1)°, respectively, with the benzene rings attached to the N and C atoms. The acenapthylene ring system is approximately planar [maximum deviation = 0.058 (2) Å] and forms dihedral angles of 85.9 (1) and 48.5 (1)°, respectively, with the pyrollothia­zole and chromene ring systems. The mol­ecular conformation is stabilized by three weak intra­molecular C—H⋯O hydrogen bonds, which generate one S(8) and two S(6) ring motifs. In the crystal, pairs of C—H⋯O hydrogen bonds link centrosymmetrically related mol­ecules into dimers, generating R 2 2(14) ring motifs. The crystal packing also features pairs of C—H⋯π inter­actions, which link the dimers into a supra­molecular chain along the b axis.
doi:10.1107/S1600536813005825
PMCID: PMC3629526  PMID: 23634044
16.  3-Benzyl-7-methyl-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexa­hydro-1H-pyrrolo[3,4-b]quinoline 
In the title compound, C32H32N2O2S, the pyrrolidine ring adopts a twist conformation while the tetra­hydro­pyridine ring is in a distorted half-chair conformation. The two rings are trans-fused. The dihedral angle between the sulfonyl and benzyl phenyl rings is 72.54 (14)°. The mol­ecular structure is stabilized by C—H⋯O hydrogen bonds, and N—H⋯π inter­actions involving the benzyl phenyl ring. The screw-related mol­ecules are linked into chains along the b axis by C—H⋯O hydrogen bonds and C—H⋯π inter­actions. Adjacent inversion-related chains inter­act via C—H⋯π inter­actions, forming a two-dimensional network parallel to the bc plane.
doi:10.1107/S1600536809044481
PMCID: PMC2971294  PMID: 21578502
17.  3,7-Dihydr­oxy-3,7-diphenyl-2H,6H-pyrrolo[3,4-f]isoindole-1,5(3H,7H)-dione methanol disolvate 
The asymmetric unit of the title compound, C22H16N2O4·2CH4O, contains one half-mol­ecule and a methanol solvent mol­ecule. The aromatic ring is oriented at a dihedral angle of 82.91 (3)° with respect to the planar indole ring systems. In the crystal structure, inter­molecular O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules into chains along the b axis.
doi:10.1107/S1600536808039445
PMCID: PMC2959835  PMID: 21581444
18.  N-[(3RS,4RS)-1-Benzyl-4-methyl­piperidin-3-yl]-5-nitro-1-phenyl­sulfonyl-1H-pyrrolo­[2,3-b]pyridine-4-amine 
The pyrrolo­pyridine system in the title compound, C27H29N5O4S, is oriented at a dihedral angle of 71.20 (5)° towards the phenyl ring of the tosyl residue and at a dihedral angle of 45.43 (4)° towards the benzyl group. The structure shows an intra­molecular N—H⋯O and a weak intra­molecular N—H⋯N hydrogen bond. The piperidine ring adopts a chair conformation, with the cis substituents displaying a torsion angle of −54.59 (18)°.
doi:10.1107/S1600536812039979
PMCID: PMC3470400  PMID: 23125813
19.  (3aR,6aR)-1-Phenyl-5-[(R)-1-phenyl­ethyl]-3-[4-(trifluoro­meth­yl)phen­yl]-1,6a-dihydro­pyrrolo[3,4-c]pyrazole-4,6(3aH,5H)-dione 
In the title mol­ecule, C26H20F3N3O2, the two central five-membered rings form a dihedral angle of 62.94 (8)°. The absolute configuration was determined by analysis of Bijvoet pairs based on resonant scattering of light atoms, yielding a Hooft parameter y = −0.05 (11). Notable intra- and inter­molecular contacts include C—H⋯O and C—H⋯π(arene) hydrogen bonds.
doi:10.1107/S1600536809049319
PMCID: PMC2971765  PMID: 21578907
20.  1′′-Allyl-5′′-(4-meth­oxy­benzyl­idene)-7′-(4-methoxy­phen­yl)-1′,3′,5′,6′,7′,7a′-hexa­hydro­dispiro­[ace­naphthyl­ene-1,5′-pyrrolo­[1,2-c][1,3]thia­zole-6′,3′′-piperidine]-2,4′′(1H)-dione 
In the title compound, C39H36N2O4S, the piperidine ring adopts a twisted half-chair conformation. In the pyrrolo­thia­zole fused-ring system, the pyrrole ring adopts an envelope conformation (with the C atom bound to the thia­zole ring being the flap atom) and the thia­zole ring also exhibits an envelope conformation (with the N atom bound to the pyrrole ring as the flap). The mol­ecular structure features a weak intra­molecular C—H⋯O inter­action. In the crystal, a C—H⋯O inter­action forms a linear chain along the diagonal of the ac plane, generating a C(14) graph-set motif. A weak C—H⋯π inter­action also occurs.
doi:10.1107/S1600536813020084
PMCID: PMC3793825  PMID: 24109412
21.  2-Hydr­oxy-16-[(E)-4-hydr­oxy-3-methoxy­benzyl­idene]-13-(4-hydr­oxy-3-methoxy­phen­yl)-11-methyl-1,11-diaza­penta­cyclo­[12.3.1.02,10.03,8.010,14]octa­deca-3(8),4,6-triene-9,15-dione 
In the title compound, C32H30N2O7, the piperidone ring adopts a chair conformation and the five-membered ring of the dihydro­indenone ring system adopts an envelope conformation. Intra­molecular O—H⋯N and C—H⋯O hydrogen bonds occur. The dihedral angle between the two hydr­oxy-subsituted methoxy­phenyl rings is 71.12 (5)°. In the crystal structure, mol­ecules are connected by inter­molecular O—H⋯O hydrogen bonds, forming layers parallel to (001). These layers are further connected by C—H⋯O hydrogen bonds, forming a three-dimensional network.
doi:10.1107/S1600536810017216
PMCID: PMC2979481  PMID: 21579453
22.  2-Hy­droxy-11-methyl-16-[(E)-4-methyl­benzyl­idene]-13-(4-methyl­phen­yl)-1,11-diaza­penta­cyclo­[12.3.1.02,10.03,8.010,14]octa­deca-3(8),4,6-triene-9,15-dione 
In the title compound, C32H30N2O3, the piperidin-4-one and the two fused pyrrolidine rings adopt envelope conformations. The two methyl­phenyl rings are oriented at dihedral angle of 20.36 (7) and 56.24 (7)°, respectively, with respect to the indanone ring system. In the crystal structure, inter­molecular O—H⋯N and C—H⋯O hydrogen bonds link the mol­ecules into chains propagating along [001]. Weak C—H⋯π inter­actions are also observed.
doi:10.1107/S1600536810033064
PMCID: PMC3007847  PMID: 21588710
23.  7-(4-Chloro­phen­yl)-9-phenyl-7H-pyrrolo[3,2-e]tetra­zolo[1,5-c]pyrimidine 
In the title compound, C18H11ClN6, the pyrrole, pyrimidine and tetra­zole rings form a nearly planar fused trihetrocyclic system with an r.m.s. deviation of 0.0387 (13) Å, to which the 4-chloro­phenyl group and the phenyl group are substituted at the 7 and 9 positions, respectively. The dihedral angles between the pyrrole ring and the 4-chloro­phenyl and phenyl rings are 32.1 (4) and 7.87 (7)°, respectively. In the crystal, weak inter­molecular C—H⋯N and C—H⋯Cl hydrogen bonds link the mol­ecules into a layer parallel to the (001) plane. The layers are further connected by π–π stacking inter­actions [centroid–centroid distances: 3.8413 (8) and 3.5352 (8) Å]. Intra­molecular C—H⋯N hydrogen bonds are also present.
doi:10.1107/S160053681000485X
PMCID: PMC2983688  PMID: 21580361
24.  3-{4-[(2-Hy­droxy­benzyl­idene)amino]-3-methyl-5-sulfanyl­idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl­propan-1-one 
There are two crystallographically independent mol­ecules (A and B) in the asymmetric unit of the title compound, C25H22N4O2S, with almost identical mol­ecular conformations. The hy­droxy­phenyl ring plane and the 1,2,4-triazole ring form dihedral angles of 17.1 (2) and 7.4 (2)° in A and B, respectively. The dihedral angles between 1,2,4-triazole ring and the other two phenyl rings are 89.6 (3) and 83.3 (2)° in mol­ecule A, and 89.2 (3) and 82.2 (2)° in mol­ecule B. One intra­molecular O—H⋯N hydrogen bond is present in each mol­ecule. Weak inter­molecular C—H⋯O hydrogen bonds consolidate the crystal packing.
doi:10.1107/S1600536811034878
PMCID: PMC3200874  PMID: 22059065
25.  3-Benzyl-1-butyl­imidazo[1,2-a]benzo­thieno[3,2-d]pyrimidine-2,5(1H,3H)-dione 
In the crystal structure of the title compound, C23H21N3O2S, all ring atoms of the imidazo[1,2-a]benzothieno[3,2-d]pyrimidine system are essentially coplanar and the phenyl ring is twisted with respect to it [dihedral angle = 72.60 (9)°]. The crystal packing is mainly governed by C—H⋯π hydrogen bonds and inter­molecular π–π inter­actions, with inter­planar distances of 3.54 (1) and 3.56 (1) Å, and with distances between adjacent ring centroids of 3.72 (1) and 3.80 (1) Å. The three terminal C atoms of the butyl group are disordered over two positions; the site occupancy factors are ca 0.6 and 0.4.
doi:10.1107/S1600536807061521
PMCID: PMC2914972  PMID: 21200666

Results 1-25 (1153617)