Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,4-Bis(4-propoxyphen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

ABSTRACT: In the title compound, C(26)H(33)NO(3), a crystallographic mirror plane bis-ects the mol-ecule (two C atoms, one O atom and one N atom lie on the mirror plane). The mol-ecule exists in a twin-chair conformation with equatorial orientations of the 4-propoxyphenyl groups. The dihedral angle between the 4-propoxyphenyl groups is 31.58 (3)°.

SUBMITTER: Parthiban P

PROVIDER: S-EPMC3099911 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2,4-Bis(3-methoxy-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:In the crystal structure, the title compound, C(22)H(25)NO(3), exists in a twin-chair conformation with equatorial orientations of the meta-methoxy-phenyl groups on both sides of the secondary amino group. The title compound is a positional isomer of 2,4-bis-(2-methoxy-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one and 2,4-bis-(4-methoxy-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one, which both also exhibit twin-chair conformations with equatorial dispositions of the anisyl rings on both sides of the secondary amino group. In the title compound, the meta-methoxy-phenyl rings are orientated at an angle of 25.02?(3)° with respect to each other, whereas in the ortho and para isomers, the anisyl rings are orientated at dihedral angles of 33.86?(3) and 37.43?(4)°, respectively. The crystal packing is dominated by van der Waals inter-actions and by an inter-molecular N-H?O hydrogen bond, whereas in the ortho isomer, an inter-molecular N-H?? inter-action (H?Cg = 2.75?Å) is found.

| S-EPMC2980113 | biostudies-literature

2,4-Bis(2-chloro-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:The mol-ecular structure of the title compound, C(20)H(19)Cl(2)NO, reveals chair conformations for both six-membered rings of the bicyclic system. Both 2-chloro-phenyl groups adopt equatorial dispositions with the chloro substituents oriented towards the carbonyl group; the aryl groups are orientated at an angle of 28.64?(3)° with respect to each other.

| S-EPMC2962203 | biostudies-literature

2,4-Bis(2-fluoro-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:The title compound, C(20)H(19)F(2)NO, exists in a twin-chair conformation with an equatorial orientation of the two 2-fluoro-phenyl groups on both sides of the secondary amine group. The benzene rings are orientated at an angle of 25.68?(4)° with respect to one another and the F atoms point upwards (towards the carbonyl group). The crystal is stabilized by an inter-molecular N-H?? inter-action.

| S-EPMC2969275 | biostudies-literature

2,4-Bis(3-fluoro-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:The title compound, C(20)H(19)F(2)NO, exhibits a chair-chair conformation, with the aryl groups in the heterocycle in equatorial orientations and oriented at an angle of 33.35?(3)° to one another. A crystallographic mirror plane, passing through the N atom, the C and O atoms of the carbonyl group and the C atom in the 7-position, bis-ects the mol-ecule. The mol-ecular structure is stabilized by one C-H?N inter-action and the crystal structure is stabilized by a weak C-H?? inter-action.

| S-EPMC2960516 | biostudies-literature

2,4-Bis(4-fluoro-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:In the title compound, C(20)H(19)F(2)NO, a crystallographic mirror plane bis-ects the mol-ecule, passing through the N, O and two C atoms of the central ring system. The mol-ecule exists in a twin-chair conformation with equatorial dispositions of the 4-fluoro-phenyl groups on both sides of the secondary amino groups; the dihedral angle between the aromatic ring planes is 28.67?(3)°.

| S-EPMC2960654 | biostudies-literature

2,4-Bis(4-bromo-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:The title compound, C(20)H(19)Br(2)NO, shows a chair-chair conformation for the aza-bicycle with an equatorial disposition of the 4-bromo-phenyl groups [dihedral angle between the aromatic rings = 16.48?(3)°]. In the crystal, a short Br?Br contact [3.520?(4)?Å] occurs and the structure is further stabilized by N-H?O hydrogen bonds and C-H?O inter-actions.

| S-EPMC2969662 | biostudies-literature

2,4-Bis(4-chloro-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:In the mol-ecular structure of the title compound, C(20)H(19)Cl(2)NO, the mol-ecule exists in a twin-chair conformation with equatorial dispositions of the 4-chloro-phenyl groups on both sides of the secondary amino group; the dihedral angle between the aromatic ring planes is 31.33?(3)°. The crystal structure is stabilized by N-H?O inter-actions, leading to chains of molecules.

| S-EPMC2968690 | biostudies-literature

2,4-Bis(3-bromo-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:The complete mol-ecule of the title compound, C(20)H(19)Br(2)NO, is generated by crystallographic mirror symmetry, with two C, one O and one N atom lying on the mirror plane. The compound exists in a twin-chair conformation with equatorial dispositions of the 3-bromo-phenyl groups [dihedral angle between rings = 27.37 (3)°]. The packing is stabilized by weak N-H⋯O and C-H⋯O inter-actions.

| S-EPMC2959950 | biostudies-literature

2,4-Bis(4-eth-oxy-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:The title compound, C(24)H(29)NO(3), exists in a twin-chair conformation with an equatorial orientation of the 4-eth-oxy-phenyl groups. The benzene rings are inclined to each other at an angle of 28.0?(1)°. In the crystal, weak C-H?O inter-actions link mol-ecules related by translation into chains along the b axis. The crystal packing exhibits ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.692?(3)?Å].

| S-EPMC3470201 | biostudies-literature

2,4-Bis(furan-2-yl)-1,5-dimethyl-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:In the title compound, C18H21NO3, the bicyclic ring system adopts a twin-chair conformation. The two methyl groups attached to the bicycle are in an equatorial orientation for both rings. One of the furan rings is disordered over two orientations with an occupancy ratio of 0.686?(6):0.314?(6). In the crystal, very long N-H?O hydrogen bonds connect the mol-ecules into a chain perpendicular to the ac plane.

| S-EPMC3648293 | 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