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

ABSTRACT: 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.

SUBMITTER: Parthiban P

PROVIDER: S-EPMC2960516 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature

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

Parthiban P P Thirumurugan K K Ramkumar V V Pazhamalai S S Jeong Yeon Tae YT

Acta crystallographica. Section E, Structure reports online 20080806 Pt 9

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⋯π inter-action. ...[more]

PMID: 21201696

Similar Datasets

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(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.

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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(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

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-but-oxy-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one.

Project description: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.

| S-EPMC3051922 | biostudies-literature

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