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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-[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
3.  1-Benzyl-3,5-bis­(4-chloro­benzyl­idene)piperidin-4-one 
The title compound, C26H21Cl2NO, crystallizes with two symmetry-independent mol­ecules (A and B) in the asymmetric unit. In both mol­ecules, the central heterocyclic ring adopts a sofa conformation. The dihedral angles between the planar part of this central heterocyclic ring [maximum deviations of 0.011 (1) and 0.036 (1) Å in mol­ecules A and B, respectively] and the two almost planar [maximum deviations of 0.020 (1) and 0.008 (1) Å in A and 0.007 (1) and 0.011 (1) in B] side-chain fragments that include the aromatic ring and bridging atoms are 20.1 (1) and 31.2 (1)° in mol­ecule A, and 26.4 (1) and 19.6 (1)° in mol­ecule B. The dihedral angles between the planar part of the heterocyclic ring and the benzyl substituent are 79.7 (1) and 53.2 (1)° in mol­ecules A and B, respectively. In the crystal, weak inter­molecular C—H⋯O hydrogen bonds link the two independent mol­ecules into dimers.
doi:10.1107/S1600536811018587
PMCID: PMC3120573  PMID: 21754872
4.  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
5.  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
6.  8-(4-Chloro­benzyl­idene)-4-(4-chloro­phen­yl)-2-phenyl-5,6,7,8-tetra­hydro­quinoline 
In the crystal structure of the title compound, C28H21Cl2N, π–π inter­actions link pairs of mol­ecules into centrosymmetric dimers with a distance of 3.756 (3) Å between the centroids of the pyridine rings. Weak inter­molecular C—H⋯Cl hydrogen bonds further link these dimers into chains propagating along [01]. The pyridine ring forms dihedral angles of 21.52 (1) and 55.87 (2)°, respectively, with the phenyl ring and the 4-chlorophenyl ring.
doi:10.1107/S1600536810017769
PMCID: PMC2979525  PMID: 21579499
7.  N′-[Bis(benzyl­sulfan­yl)methyl­idene]-4-meth­oxy­benzohydrazide 
In the title compound, C23H22N2O2S2, the dihedral angles between the 4-meth­oxy-substituted phenyl ring and the other two phenyl rings are 84.4 (4) and 77.7 (1)°, respectively, while the dihedral angle between the two phenyl rings is 57.5 (2)°. The amino group is not involved in an N—H hydrogen bond. The crystal packing is established by inter­molecular C—H⋯O packing inter­actions involving a relatively rare weak three-center hydrogen bond between the keto O atom and H atoms of the two nearby phenyl rings, which link the mol­ecules into chains running along the a axis. Additional weak inter­molecular hydrogen-bond inter­actions between the 4-meth­oxy O atom and one of the phenyl rings and provide added stability to the crystal packing.
doi:10.1107/S1600536810025389
PMCID: PMC3007250  PMID: 21588233
8.  tert-Butyl 3-benzyl-3-[(E)-2-benzyl­idene-3-oxocyclo­pent­yl]-2-oxoindoline-1-carboxyl­ate 
In the title compound, C32H31NO4, the dihedral angles between the indoline ring and the two phenyl rings are 48.11 (9) and 66.55 (9)°. The mol­ecular conformation is stabilized by a weak intramolecular π–π stacking inter­action [centroid–centroid distance = 3.6377 (7) Å]. The crystal structure is stabilized by inter­molecular C—H⋯O hydrogen bonds, which form chains along the b axis.
doi:10.1107/S160053681100691X
PMCID: PMC3099990  PMID: 21754139
9.  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
10.  (2E)-2-Benzyl­idene-5,6-dimethoxy­indan-1-one 
The mol­ecular structure of the title compound, C18H16O3, is roughly planar; the maximum deviation of the indanone ring system is 0.027 (1) Å and it makes a dihedral angle of 2.69 (3)° with the phenyl ring. The torsion angles between the two meth­oxy groups and the ­indanone ring are −14.67 (11) and −1.11 (12)°. In the crystal, mol­ecules are connected into a ribbon along the a axis via weak inter­molecular C—H⋯O hydrogen bonds. Weak inter­molecular C—H⋯π and π–π [centroid–centroid distance = 3.7086 (6) Å] inter­actions are also observed.
doi:10.1107/S1600536810035695
PMCID: PMC2983266  PMID: 21587524
11.  4-{(Z)-2-[(E)-Benzyl­idenehydrazinyl­idene]-3,6-dihydro-2H-1,3,4-thia­diazin-5-yl}-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 
The title compound, C18H14N6O2S, exists in trans and cis configurations with respect to the two acyclic C=N bonds [bond lengths = 1.2835 (9) and 1.3049 (9) Å]. The 3,6-dihydro-2H-1,3,4-thia­diazine ring adopts a half-boat conformation. The oxadiazol-3-ium ring makes dihedral angles of 53.70 (4) and 60.26 (4)° with the two phenyl rings. In the crystal, mol­ecules are linked via pairs of inter­molecular N—H⋯N hydrogen bonds, generating R 2 2(8) ring motifs, and are further linked via inter­molecular C—H⋯O and C—H⋯S hydrogen bonds into a three-dimensional network. The short inter­molecular distance between the oxadiazol-3-ium rings [3.4154 (4) Å] indicates the existence of a π–π inter­action.
doi:10.1107/S1600536811010609
PMCID: PMC3100016  PMID: 21754237
12.  N′-[(E)-2-Hy­droxy-5-meth­oxy­benzyl­idene]pyridine-4-carbohydrazide 
In the title compound, C14H13N3O3, the dihedral angle between the pyridine and benzene rings is 15.17 (18)°. The torsion angle of the –C=N—N—C– system between two aromatic rings is −167.1 (3)°. Intra­molecular O—H⋯N hydrogen bonding generates S(6) rings. In the crystal structure, neighbouring mol­ecules are linked together along the c axis by weak inter­molecular C—H⋯O and N—H⋯O hydrogen bonds, generating R 1 2(6) ring motifs.
doi:10.1107/S1600536810043382
PMCID: PMC3009050  PMID: 21589148
13.  Benzyl (E)-3-(4-meth­oxy­benzyl­idene)dithio­carbazate 
The title compound, C16H16N2OS2, was obtained from a condensation reaction of benzyl dithio­carbazate and 4-meth­oxy­benzaldehyde. In the mol­ecule, the meth­oxy­phenyl ring and dithio­carbazate fragment are located on opposite sides of the C=N double bond, showing an E configuration. The dithio­carbazate fragment is approximately planar (r.m.s. deviation = 0.0052 Å); its mean plane is oriented at dihedral angles of 8.19 (15) and 85.70 (13)°, respectively, to the meth­oxy­phenyl and phenyl rings. Inter­molecular N—H⋯S hydrogen bonds and weak C—H⋯π inter­actions are observed in the crystal structure.
doi:10.1107/S1600536811042140
PMCID: PMC3247410  PMID: 22220028
14.  (S,E)-3-[(2-Hy­droxy­benzyl­idene)amino]-2-(2-hy­droxy­phen­yl)-2,3-dihydro­quinazolin-4(1H)-one 
In the title compound, C21H17N3O3, the dihydro­quinazoline ring adopts a screw-boat conformation and its stereogenic C atom has an S configuration. The dihedral angle between the mean planes of the two hy­droxy­phenyl rings is 86.61 (12)°. The amino H atom forms an intra­molecular hydrogen bond with a phenol O atom, while the hydrazine N atom acts as an acceptor for the H atom of the other phenol group. In the crystal, O—H⋯N and O—H⋯O hydrogen bonds and weak C—H⋯centroid(π-ring) inter­molecular inter­actions are observed, forming chains along [1-10] and [110].
doi:10.1107/S1600536812030012
PMCID: PMC3414304  PMID: 22904837
15.  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
16.  Methyl (2Z)-2-(2-fluoro-4-meth­oxy­benzyl­idene)-5-(4-meth­oxy­phen­yl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate 
The asymmetric unit of the title compound, C24H21FN2O5S, consists of two crystallographically independent mol­ecules. In each mol­ecule, the central dihydro­pyrimidine ring is significantly puckered and adopts a conformation which is best described as an inter­mediate between a boat and a screw boat. The least-squares planes of the dihydro­pyrimidine rings are almost coplanar with the fluoro-substituted benzene rings, making dihedral angles of 9.04 (7) and 6.68 (7)°, and almost perpendicular to the meth­oxy-substituted benzene rings with dihedral angles of 89.23 (7) and 88.30 (7)°. In the mol­ecular structure, S(6) ring motifs are formed by C—H⋯O and C—H⋯S hydrogen bonds. In the crystal, mol­ecules are linked into a three-dimensional network by inter­molecular C—H⋯O and C—H⋯F hydrogen bonds. The crystal structure is further stabilized by a C—H⋯π inter­action.
doi:10.1107/S1600536811025141
PMCID: PMC3212305  PMID: 22090962
17.  Ethyl (2Z)-2-(3-methoxy­benzyl­idene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-1,3-thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate 
In the title compound, C24H22N2O4S, the central pyrimidine ring is significantly puckered, assuming a conformation inter­mediate between a boat and a screw boat. The nearly planar thia­zole ring (r.m.s. deviation = 0.0258 Å) is fused with the pyriamidine ring, making a dihedral angle of 9.83 (7)°. The carboxyl group is in an extended conformation with an anti-periplanar orientation with respect to the dihydropyrimidine ring. The benzene ring linked at the chiral C atom is perpendicular to the pyrimidine ring [dihedral angle = 85.21 (8)°] whereas the phenyl ring is nearly coplanar, making a dihedral angle of 13.20 (8)°. An intra­molecular C—H⋯S hydrogen bond is observed. The crystal packing is influenced by weak inter­molecular C—H⋯π inter­actions and π–π stacking between the thia­zole and phenyl rings [centroid–centroid distance = 3.9656 (10) Å], which stack the mol­ecules along the c axis.
doi:10.1107/S1600536810004812
PMCID: PMC2983585  PMID: 21580360
18.  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
19.  4-(2-Methoxy­benzyl­idene)-2-phenyl-1,3-oxazol-5(4H)-one 
The title mol­ecule, C17H13NO3, adopts a Z configuration about the central olefinic bond. The 2-phenyl ring is almost coplanar with the plane of the oxazolone ring system, making a dihedral angle of 2.03 (11)°. The crystal structure is stabilized by π–π inter­actions between the oxazolone ring and phenyl ring of a neighbouring mol­ecule [centroid–centroid distance = 3.550 (3)Å], and by two weak inter­molecular C—H⋯π inter­actions. In addition, the crystal structure exhibits one weak intra­molecular C—H⋯N hydrogen bond.
doi:10.1107/S1600536809010216
PMCID: PMC2968875  PMID: 21582561
20.  (5R)-Ethyl 6-benzyl-8,8-dimethyl-7,9-dioxo-1-oxa-2,6-diaza­spiro­[4.4]non-2-ene-3-carboxyl­ate 
In the title compound, C18H20N2O5, the pyrrolidine ring adopts an envelope conformation with the C atom bonded to the methyl groups as the flap. The dihydro­isoxazole ring is essentially planar (r.m.s. deviation = 0.041 Å) and forms a dihedral angle of 65.19 (6)° with the phenyl ring. In the crystal, neighbouring mol­ecules are linked into chains along [110] by inter­molecular C—H⋯O hydrogen bonds and weak C—H⋯π inter­actions involving the phenyl ring.
doi:10.1107/S1600536809042433
PMCID: PMC2971144  PMID: 21578472
21.  3,5-Bis(4-chloro­benzyl­idene)-1-methyl­piperidin-4-one 
In the title mol­ecule, C20H17Cl2NO, the central heterocyclic ring adopts a flattened boat conformation. The dihedral angles between the planar part of this central heterocyclic ring [maximum deviation = 0.004 (1) Å] and the two almost planar side-chain fragments [maximum deviations = 0.015 (1) and 0.019 (1) Å], that include the aromatic ring and bridging atoms, are 18.1 (1) and 18.0 (1)°. In the crystal, pairs of weak inter­molecular C—H⋯O hydrogen bonds link mol­ecules into inversion dimers that form stacks along the a axis. The structure is further stabilized by weak inter­molecular C—H⋯π inter­actions involving the benzene rings.
doi:10.1107/S1600536811006994
PMCID: PMC3099892  PMID: 21754057
22.  5-[(E)-4-Fluoro­benzyl­idene]-8-(4-fluoro­phen­yl)-2-hy­droxy-9-phenyl-3,10-diaza­hexa­cyclo­[10.7.1.13,7.02,11.07,11.016,20]henicosa-1(20),12,14,16,18-pentaen-6-one 
In the title compound, C38H28F2N2O2, the piperidine ring adopts a chair conformation and the pyrrolidine ring adopts an envelope conformation with the spiro C atom as the flap atom. The naphthalene ring system makes dihedral angles of 39.89 (8), 35.33 (8) and 46.45 (8)° with the two fluoro-substituted benzene rings and the phenyl ring, respectively, while the dihedral angle between the two fluoro-substituted benzene rings is 75.21 (10)°. An intra­molecular O—H⋯N hydrogen bond generates an S(5) ring. In the crystal, mol­ecules are connected by C—H⋯O hydrogen bonds, forming supra­molecular chains propagating along the c-axis direction. Weak C—H⋯π inter­actions further consolidate the structure.
doi:10.1107/S1600536811040633
PMCID: PMC3247612  PMID: 22219917
23.  N-Benzyl-2,3,4,5,6-penta­fluoro­benz­amide 
In the title compound, C14H8F5NO, the dihedral angle between the planes of the penta­fluoro­phenyl and phenyl rings is 18.34 (5)°. An inter­molecular N—H⋯O hydrogen bond between the amide groups connects these mol­ecules to form an infinite chain through the crystal structure. One weak intermolecular C—H⋯O contact and one π–π interaction [centroid–centroid distance = 3.772 (3) Å] are also involved in crystal structure stabilization between the phenyl rings.
doi:10.1107/S1600536810043345
PMCID: PMC3009089  PMID: 21589167
24.  Bis{(E)-N′-[2,4-bis(trifluoro­meth­yl)benzyl­idene]isonicotinohydrazide} monohydrate 
The asymmetric unit of the title compound, 2C15H9F6N3O·H2O, contains two independent Schiff base mol­ecules and one water mol­ecule. Both Schiff base mol­ecules exist in an E configuration with respect to the C=N double bonds and the dihedral angles between the benzene and the pyridine rings in the two mol­ecules are 17.53 (12) and 20.62 (12)°. In the crystal structure, mol­ecules are linked by inter­molecular N—H⋯O and C—H⋯O hydrogen bonds into infinite one-dimensional chains along the a axis. In addition, inter­molecular O—H⋯N, O—H⋯F, C—H⋯F and C—H⋯O hydrogen bonds further link these chains into a three-dimensional network. Weak π–π inter­actions with centroid–centroid distances in the range 3.6495 (17)–3.7092 (16) Å are also observed.
doi:10.1107/S1600536810025493
PMCID: PMC3007333  PMID: 21588249
25.  (E)-6-Bromo-3-{2-[2-(4-chloro­benzyl­idene)hydrazin­yl]thia­zol-5-yl}-2H-chromen-2-one 
In the title compound, C19H11N3O2SClBr, the chromene ring system and the thia­zole ring are each approximately planar, with maximum deviations of 0.033 (3) Å and 0.006 (3) Å, respectively. The mol­ecule adopts an E configuration about the central C=N double bond. The central thia­zole ring makes dihedral angles of 9.06 (14)° and 12.07 (11)° with the chloro-substituted phenyl ring and the chromene ring, respectively. The mol­ecular structure features a short C—H⋯O contact, which generates an S(6) ring motif. The crystal structure is stabilized by inter­molecular N—H⋯O hydrogen bonds, which link the mol­ecules into chains along the b axis. π–π stacking inter­actions [centroid-centroid distance = 3.4813 (15) Å] are also present.
doi:10.1107/S1600536811011172
PMCID: PMC3099884  PMID: 21754027

Results 1-25 (1153954)