Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-[(E)-4-Fluoro-benzyl-idene]-8-(4-fluoro-phen-yl)-2-hy-droxy-9-phenyl-3,10-diaza-hexa-cyclo-[10.7.1.1.0.0.0]henicosa-1(20),12,14,16,18-pentaen-6-one.

ABSTRACT: In the title compound, C(38)H(28)F(2)N(2)O(2), 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 intra-molecular O-H?N hydrogen bond generates an S(5) ring. In the crystal, mol-ecules are connected by C-H?O hydrogen bonds, forming supra-molecular chains propagating along the c-axis direction. Weak C-H?? inter-actions further consolidate the structure.

SUBMITTER: Kumar RS

PROVIDER: S-EPMC3247612 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-[(E)-4-Fluoro-benzyl-idene]-8-(4-fluoro-phen-yl)-2-hy-droxy-9-phenyl-3,10-diaza-hexa-cyclo-[10.7.1.1.0.0.0]henicosa-1(20),12,14,16,18-pentaen-6-one.

Kumar Raju Suresh RS Osman Hasnah H Rahim A S Abdul AS Hemamalini Madhukar M Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20111008 Pt 11

In the title compound, C(38)H(28)F(2)N(2)O(2), 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 intra-molecular O-H⋯N hydrogen bond generates ...[more]

PMID: 22219917

Similar Datasets

5-[(E)-2-Fluoro-benzyl-idene]-8-(2-fluoro-phen-yl)-2-hy-droxy-10-methyl-3,10-di-aza-hexa-cyclo-[10.7.1.1.0.0.0]henicosa-1(20),12,14,16,18-pentaen-6-one.

Project description:In the title compound, C(33)H(26)F(2)N(2)O(2), 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-dihydro-acenaphthyl-ene unit. An intra-molecular O-H?N hydrogen bond helps to stabilize the mol-ecular structure. In the crystal, inter-molecular C-H?F hydrogen bonds link the mol-ecules into [010] chains. Weak C-H?? inter-actions are also observed.

| S-EPMC3050149 | biostudies-literature

5-[(E)-Benzyl-idene]-2-hy-droxy-8,9-di-phenyl-3,10-diaza-hexa-cyclo-[10.7.1.1.0.0.0]henicosa-1(19),12(20),13,15,17-pentaen-6-one.

Project description:In the title compound, C(38)H(30)N(2)O(2), the acenaphthyl-ene ring is close to being planar [maximum deviation = 0.1047 (11) Å]. The dihedral angles between the three benzene rings and the acenaphthyl-ene system are 39.47 (3), 37.65 (3) and 44.47 (3)°. An intra-molecular O-H⋯N inter-action forms an S(5) hydrogen-bond ring motif. In the crystal, mol-ecules are linked into [101] chains by a set of C-H⋯O inter-actions.

| S-EPMC3247611 | biostudies-literature

5-[(E)-2-Bromo-benzyl-idene]-8-(2-bromo-phen-yl)-2-hy-droxy-10-methyl-3,10-di-aza-hexa-cyclo-[10.7.1.1.0.0.0]henicosa-1(20),12,14,16,18-pentaen-6-one.

Project description:In the title compound, C(33)H(26)Br(2)N(2)O(2), the piperidine group adopts an envelope conformation while the two pyrrolidine groups adopt half-chair and envelope conformations. The dihydro-acenaphthyl-ene group is almost planar, with a maximum deviation of 0.105 (1) Å. The dihedral angle between the two bromo-phenyl rings is 60.19 (8)°. An intra-molecular O-H⋯N inter-action is observed, generating an S(5) ring motif. The crystal structure is stabilized by inter-molecular C-H⋯O inter-actions. Short Br⋯Br [3.461 (1) Å] and Br⋯C [3.322 (2) Å] inter-molecular contacts are observed, as well as π-π inter-actions [centroid-centroid distance = 3.793 (1) Å].

| S-EPMC3007989 | biostudies-literature

2-Hy-droxy-5-[(E)-2-methyl-benzyl-idene]-8-(2-methyl-phen-yl)-9-phenyl-3,10-diaza-hexa-cyclo-[10.7.1.1(3,7).0(2,11).0(7,11).0(16,20)]henicosa-1(20),12,14,16,18-pentaen-6-one.

Project description:In the title compound, C40H34N2O2, the central piperidine ring adopts a half-chair conformation and the fused pyrrolidine rings adopt twisted envelope (with the C atom bearing the methylphenyl ring as the flap atom) and envelope (with the C atom bound to the N atom, common to the pyridinone and pyrrolidine rings being the flap atom) conformations. The mol-ecular structure features weak intra-molecular N-H⋯O and C-H⋯O inter-actions. In the crystal, O-H⋯O hydrogen bonds generate a C(7) chain along the b-axis direction. C-H⋯O inter-actions also occur.

| S-EPMC3588971 | biostudies-literature

5-[(E)-Benzyl-idene]-2-hy-droxy-10-methyl-8-phenyl-3,10-diazahexa-cyclo-[10.7.1.1.0.0.0]henicosa-1(19),12(20),13,15,17-pentaen-6-one ethanol 0.25-solvate 0.6-hydrate.

Project description:In the title compound, C(33)H(28)N(2)O(2)·0.25C(2)H(6)O·0.6H(2)O, the piperidone ring adopts a chair conformation and the pyrrolidine ring adopts an envelope conformation. The dihedral angle between the two phenyl rings is 70.83?(16)°. One of the N atoms of the organic mol-ecule is disordered over two positions in a 0.52?(4):0.48?(4) ratio and the two solvent mol-ecules are partially occupied and show high displacement parameters. In the crystal, mol-ecules are connected by inter-molecular O-H?O and C-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3009066 | biostudies-literature

(2RS,3SR,10SR,11RS)-3,10-Diphen-oxy-18,21-dioxa-5,8-diaza-penta-cyclo-[20.4.0.0.0.0]hexa-cosa-1(26),12,14,16,22,24-hexa-ene-4,9-dione ethyl acetate hemisolvate.

Project description:In the title compound, C(34)H(30)N(2)O(6)·0.5C(4)H(8)O(2), there are two mol-ecules in the asymmetric unit and the structure is stabilized by C-H?O inter-actions. The two nonsolvent mol-ecules of the asymmetric unit are linked together by a weak C-H?O hydrogen bond. The ethyl acetate mol-ecule is present as a space filler and does not participate in the hydrogen-bonding network.

| S-EPMC3213633 | biostudies-literature

Crystal structure of [3,10-bis-(4-fluoro-pheneth-yl)-1,3,5,8,10,12-hexa-aza-cyclo-tetra-deca-ne]nickel(II) diperchlorate.

Project description:The square-planar nickel(II) title complex, [Ni(C24H36F2N6)](ClO4)2 or [NiL](ClO4)2 (L = 3,10-bis-(4-fluoro-pheneth-yl)-1,3,5,8,10,12-hexa-aza-cyclo-tetra-deca-ne) was synthesized by a one-pot reaction of template condensation and its X-ray crystal structure was determined. The nickel(II) ion lies close by a twofold axis and the complex displays whole-mol-ecule disorder. Ligand L, a hexa-aza-cyclo-tetra-decane ring having 4-fluoro-phenethyl side chains attached to uncoordinated nitro-gen atoms, adopts a trans III (R,R,S,S) configuration. The average Ni-N bond distance is 1.934 (9) Å, which is quite similar to those of other nickel(II) complexes with similar ligands. The nickel(II) ion is located 0.051 (7) Å above the least-squares plane through the four coordinated N atoms. The average C-N bond distance and C-N-C angle involving uncoordinated nitro-gen atoms are 1.425 (12) Å and 118.0 (9)°, respectively, indicating a significant contribution of sp 2 hybridization for these N atoms. The inter-molecular N-H⋯O, C-H⋯O/F hydrogen bonds of the complex form a network structure, which looks like a seamless floral lace pattern.

| S-EPMC7869553 | biostudies-literature

11-[(E)-2-Fluoro-benzyl-idene]-8-(2-fluoro-phen-yl)-14-hy-droxy-6-thia-3,13-diaza-hepta-cyclo-[13.7.1.1(9,13).0(2,9).0(2,14).0(3,7).0(19,23)]tetra-cosa-1(22),15(23),16,18,20-pentaen-10-one.

Project description:In the title compound, C(34)H(26)F(2)N(2)O(2)S, an intra-molecular O-H⋯N hydrogen bond forms an S(5) ring motif. The piperidine ring adopts a chair conformation. The thia-zolidine ring and one of the pyrrolidine rings adopt envolope conformations with methyl-ene C atoms at the flap, whereas the other pyrrolidine ring adopts a half-chair conformation. The fluoro-substituted benzene rings form dihedral angles of 32.25 (10) and 38.27 (10)°, respectively, with the mean plane of the dihydro-acenaphthyl-ene ring system [maximum deviation = 0.043 (2) Å]. The dihedral angle between the fluoro-substituted benzene rings is 64.13 (14)°. In the crystal, mol-ecules are linked by weak C-H⋯O, C-H⋯F and C-H⋯S hydrogen bonds into a three-dimensional network.

| S-EPMC3393908 | biostudies-literature

19-[(E)-4-Chloro-benzyl-idene]-16-(4-chloro-phen-yl)-2-hydr-oxy-1,11-diaza-hexa-cyclo-[15.3.1.0.0.0.0]henicosa-3(8),4,6-triene-9,18-dione.

Project description:In the title compound, C(32)H(26)Cl(2)N(2)O(3), 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)°. Intra-molecular C-H?O and N-H?O hydrogen bonds may influence the mol-ecular conformation. In the crystal structure, mol-ecules are connected into layers by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC2979351 | biostudies-literature

11-[(E)-4-Bromo-benzyl-idene]-8-(4-bromo-phen-yl)-14-hy-droxy-3,13-diaza-hepta-cyclo-[13.7.1.1.0.0.0.0]tetra-cosa-1(22),15,17,19(23),20-pentaen-10-one.

Project description:In the title compound, C(35)H(28)Br(2)N(2)O(2), 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 mol-ecules are connected by a pair of inter-molecular C-H?O hydrogen bonds, forming an inversion dimer. An intra-molecular O-H?N hydrogen bond is also present.

| S-EPMC3009063 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data