Browse
Submit Data
Databases
API
Help

Dataset Information

35 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: In the title compound, C(28)H(37)NO(3), a crystallographic mirror plane bis-ects the mol-ecule (one half-mol-ecule in the asymmetric unit). The title compound exists in a twin-chair conformation with an equatorial orientation of the 4-but-oxy-phenyl groups. Both sides of the secondary amino group carry the 4-but-oxy-phenyl groups at an angle of 38.54 (3)° with respect to one another.

SUBMITTER: Parthiban P

PROVIDER: S-EPMC3051922 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

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(4-eth-oxy-phen-yl)-1-methyl-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:In the title compound, C(25)H(30)NO(3), a crystallographic mirror plane bis-ects the mol-ecule. Although it is a positional isomer of 2,4-bis(4-eth-oxy-phen-yl)-7-methyl-3-aza-bicyclo-[3.3.1]non-an-9-one [C(25)H(31)NO(3), M(r) = 393.51; Park et al. (2012c ?). Acta Cryst. E68, o779-780], its mol-ecular weight is 392.50 due to the 50:50 ratio of the methyl group at bridgehead C atoms. However, the title compound exists in the same twin-chair conformation as its 7-methyl isomer. Also, the 4-eth-oxy-phenyl groups are equatorially oriented on the bicycle as in its isomer. In the title compound, the cyclo-hexanone ring deviates from an ideal chair (total puckering amplitude Q(T) = 0.5390?Å) and the piperidone ring is closer to an ideal chair (Q(T) = 0.6064?Å). These Q(T) values are very similar to those of its isomer. Even though a center of symmetry passes through the 7-methyl analog, the benzene rings are oriented 26.11?(3)° with respect to each other, whereas the orientation is 53.10?(3)° for the title compound. The title compound exhibits inter-molecular N-H?O inter-actions [H?A = 2.25?(2)?Å, versus 2.26?(2)?Å for the analog].

| S-EPMC3470358 | biostudies-literature

2,4-Bis(2-eth-oxy-phen-yl)-7-methyl-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description:The crystal structure of the title compound, C(25)H(31)NO(3), exists in a twin-chair conformation with an equatorial orientation of the ortho-eth-oxy-phenyl groups. According to Cremer and Pople [Cremer & Pople (1975 ?), J. Am. Chem. Soc. 97, 1354-1358], both the piperidone and cyclo-hexa-none rings are significantly puckered with total puckering amplitutdes Q(T) of 0.5889?(18) and 0.554?(2)?Å, respectively. The ortho-eth-oxy-phenyl groups are located on either side of the secondary amino group and make a dihedral angle of 12.41?(4)° with respect to each other. The methyl group on the cyclo-hexa-none part occupies an exocyclic equatorial disposition. The crystal packing is stabilized by weak van der Waals inter-actions.

| S-EPMC3120546 | biostudies-literature

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-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(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(2-bromo-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)Br(2)NO, the fused six-membered heterocyclic and cyclo-hexane rings adopt a twin-chair conformation with equatorial orientations of all the substituents. Both the ortho-bromo substituents of the benzene rings are oriented towards the carbonyl group; the dihedral angle between the ring planes is 29.13 (3)°. In the crystal structure, the N-H group does not participate in any hydrogen bonds.

| S-EPMC2959882 | 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

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