Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Ethyl-6,6-ethyl-enedisulfanediyl-7-methoxy-methyl-1,2,3,4,5,6-hexa-hydro-1,5-methano-azocino[4,3-b]indol-3-one.

ABSTRACT: The title compound, C(20)H(24)N(2)O(2)S(2), consists of a tetra-cyclic ring system containing an azocino skeleton with ethyl, dithiol-ane and methoxy-methyl groups as substituents. The benzene and five-membered rings are nearly coplanar, with a dihedral angle of 2.78?(11)°. The dithiol-ane ring adopts an envelope conformation. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains nearly parallel to the c axis. Two C-H?? inter-actions are also present.

SUBMITTER: Tercan B

PROVIDER: S-EPMC2979738 | biostudies-literature | 2010 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Ethyl-6,6-ethyl-enedisulfanediyl-7-methoxy-methyl-1,2,3,4,5,6-hexa-hydro-1,5-methano-azocino[4,3-b]indol-3-one.

Tercan Barış B Sahin Ertan E Patır Süleyman S Hökelek Tuncer T

Acta crystallographica. Section E, Structure reports online 20100109 Pt 2

The title compound, C(20)H(24)N(2)O(2)S(2), consists of a tetra-cyclic ring system containing an azocino skeleton with ethyl, dithiol-ane and methoxy-methyl groups as substituents. The benzene and five-membered rings are nearly coplanar, with a dihedral angle of 2.78 (11)°. The dithiol-ane ring adopts an envelope conformation. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains nearly parallel to the c axis. Two C-H⋯π inter-actions are also present. ...[more]

PMID: 21579758

Similar Datasets

6,6-[Ethyl-enebis(sulfanediyl)]-2-(2-methoxy-ethyl)-1,2,3,4,5,6-hexa-hydro-1,5-methano-1H-azocino[4,3-b]indol-3-one.

Project description:The title compound, C(19)H(22)N(2)O(2)S(2), consists of a tetra-cyclic ring system containing an azocine skeleton with methoxy-ethyl and dithiol-ane groups as substituents. The benzene and five-membered N-heterocyclic rings are nearly coplanar, making a dihedral angle of 0.81?(12)°. The dithiol-ane ring adopts an envelope conformation. Inter-molecular N-H?O hydrogen-bonding and weak C-H?? inter-actions are present in the crystal structure.

| S-EPMC2979528 | biostudies-literature

3-Ethyl 2-methyl 8-bromo-2-phenyl-1,2,3,3a,4,9b-hexa-hydro-chromeno[4,3-b]pyrrole-2,3-dicarboxyl-ate.

Project description:The title compound, C(22)H(22)BrNO(5), was synthesized by the intra-molecular cyclo-addition reaction of (E)-ethyl 4-(4-bromo-2-formyl-phen-oxy)but-2-enoate and methyl 2-amino-2-phenyl-acetate. The pyrrolidine and 3,4-dihydro-2H-pyran rings exhibit envelope conformations. The two benzene rings are twisted to each other at a dihedral angle of 59.36?(18)°. The eth-oxy group of the ester unit is disordered over two sites with an occupancy ratio of 0.503?(11):0.497?(11). Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC3011766 | biostudies-literature

Methyl 3-(4-methoxy-phen-yl)-1-methyl-1,2,3,3a,4,11b-hexa-hydro-benzo[f]chromeno[4,3-b]pyrrole-3a-carboxyl-ate.

Project description:In the title compound, C(25)H(25)NO(4), the pyrrolidine ring exhibits an envelope conformation and the tetra-hydro-pyran ring exhibits a half-chair conformation. The crystal structure is stabilized by inter-molecular C-H⋯π inter-actions.

| S-EPMC2983994 | biostudies-literature

Ethyl 2,7,7-trimethyl-4-(1-methyl-1H-indol-3-yl)-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

Project description:In the title mol-ecule, C24H28N2O3, the cyclo-hexene ring is in a sofa conformation and the 1,4-dihydro-pyridine ring is in a slight boat conformation. In the indole ring system, the pyrrole and benzene rings form a dihedral angle of 2.63?(7)°. In the crystal, N-H?O hydrogen bonds connect the mol-ecules into C(6) chains parallel to the b axis and pairs of weak C-H?O hydrogen bonds link inversion-related chains into a ladder motif through R2(2)(18) rings. A weak intra-molecular C-H?O hydrogen bond is also observed.

| S-EPMC3588325 | biostudies-literature

Ethyl 4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

Project description:The title compound, C23H25BrN2O3, crystallizes with two independent mol-ecules in the asymmetric unit (Z' = 2) which differ in the twist of the 5-bromo-1H-indole ring with respect to the plane of the 4-methyl-1,4,5,6,7,8-hexa-hydro-quinoline ring [dihedral angles of 78.55 (9) and 89.70 (8)° in molecules A and B, respectively]. The indole ring is planar in both molecules [maximum deviations = 0.021 (3) and -0.020 (3) Å for the N atom] while the cyclo-hexene ring has adopts a sofa conformation. In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming dimers with R1(2)(6) ring motifs. These dimers are connected by N-H⋯O hydrogen bonds, generating chains along [110]. A C-H⋯O contact occurs between the independent mol-ecules.

| S-EPMC3588994 | biostudies-literature

9-(3-Methoxy-phen-yl)-6,6-dimethyl-4-phenyl-2,3,5,6,7,9-hexa-hydro-thieno[3,2-b]quinolin-8(4H)-one 1,1-dioxide.

Project description:The title compound, C(26)H(27)NO(4)S, with a thiophene ring fused to a quinoline ring, was synthesized via the condensation of dihydro-thio-phen-3(2H)-one 1,1-dioxide, 5,5-dimethyl-3-(phenyl-amino)cyclo-hex-2-enone and 3-methoxy-benzaldehyde in refluxing ethanol. In the crystal structure, the thiophene dioxide ring and the pyridine ring adopt envelope conformations. The connection of the pyridine ring to the phenyl and benzene rings can be described by the C-C-C-C and C-N-C-C torsion angles of 45.5?(2) and 88.7?(2)°, respectively. The cyclo-hex-2-enone ring is in a half-chair conformation. The crystal packing is stabilized by non-classical inter-molecular C-H?O hydrogen bonds with the carbonyl O and sulfone O atoms acting as acceptors.

| S-EPMC2983674 | biostudies-literature

1-Benzyl-3-(2-furylmeth-yl)-1,2,3,4,5,6-hexa-hydro-spiro-[benzo[h]quinazoline-5,1'-cyclo-hexa-ne]-2,4-dione.

Project description:The title compound, C(29)H(28)N(2)O(3), displays anti-depressant and anti-cancer activities. The furan ring is disordered over two orientations [site occupancies 0.690?(12)/0.310?(12)] related by a rotation of 180°. The ring conformations are chair for the cyclo-hexane ring, boat for the cyclo-hexa-diene ring and twist for the pyrimidine ring. The crystal packing is determined solely by van der Waals inter-actions.

| S-EPMC2961069 | biostudies-literature

New route for synthesis of 2-(2,2-dimethoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-<i>b</i>]indole and DFT investigation.

Project description:Development of efficient sequences for the synthesis of the title compound (2-(2,2-dimethoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-b]indole) (7) was described. The title compound was synthesized through several steps starting from phenylhydrazine hydrochloride and dimethyl (R)-2-(3-oxocyclohexyl)malonate. In this route, all synthesized compounds were observed by spectroscopic tools (FT-IR, NMR): Methyl-2-(2,3,4,9-1H-carbazol-2-yl)acetate (3), 2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetic acid (4), N-(2,2-dimethoxyethyl)-2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetamide (5), 2-(2,2-dimethoxyethyl)-1,2,4,5,6,7-hexahydro-3H-1,5-methanoazocino[4,3-b]indol-3-one (6), 2-(2,2-dimethoxyethyl)-2,3,4,5,6,7-hexahydro-1H-1,5-methanoazocino[4,3-b]indole (7). The central step in these syntheses is the dehydrogenative reaction, which constructs the tetracyclic ring system from a much simpler tetracyclic precursor. The six-stable conformers of the compound (7) were used for further calculations such as FT-IR, NMR, NLO, and FMO analyses, performed at the B3LYP/6-311++G(d,p) level. This work revealed that (7) can be a good material to use in the non-linear optical material because its β tensor is greater ten times than that of the urea.

| S-EPMC7286972 | biostudies-literature

1,2,3,4,5,6-Hexa-O-acetyl-scyllo-inositol.

Project description:The title mol-ecule, C(18)H(24)O(12), has crystallographic 2/m symmetry with two acetate group located on a mirror plane. The H-Csp(3)-O-Csp(2) torsion angles characterizing orientation of the acetyl groups with respect to the cyclo-hexane ring are 0.0, 23.9 and -23.9°. The cyclo-hexane ring is in a chair conformation with all substituents in equatorial positions. In the crystal, mol-ecules are connected through C-H?O hydrogen bonds into a chain extending along the c axis.

| S-EPMC3415030 | biostudies-literature

1-(2-Chloro-1,3-thia-zol-5-ylmeth-yl)-3,5-dimethyl-2-nitrimino-1,2,3,4,5,6-hexa-hydro-1,3,5-triazine.

Project description:In the title compound, C(9)H(13)ClN(6)O(2)S, all bond lengths and angles are normal. The 1,3,5-triazine ring exhibits a half-chair conformation. In the crystal structure, weak inter-molecular C-H?N and C-H?O hydrogen bonds link the mol-ecules into layers parallel to the bc plane.

| S-EPMC2915191 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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