Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(S)-2-Amino-2-(2-chloro-phen-yl)cyclo-hexa-none.

ABSTRACT: The crystal structure of the title compound, C(12)H(14)ClNO, was determined in order to confirm that the chiral center of the mol-ecule has an S configuration. The cyclo-hexa-none ring adopts a chair conformation. The 2-chloro-phenyl ring is slightly twisted from the axial C-N bond, with a N-C-C-C torsion angle of -5.7?(2)°. In the crystal, an inter-molecular N-H?O hydrogen bond links adjacent mol-ecules into an infinite chain, which propagates in the b-axis direction.

SUBMITTER: Biermann M

PROVIDER: S-EPMC3100030 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(S)-2-Amino-2-(2-chloro-phen-yl)cyclo-hexa-none.

Biermann Manfred M Hardcastle Kenneth I KI Moskalev Nikolai V NV Crooks Peter A PA

Acta crystallographica. Section E, Structure reports online 20110319 Pt 4

The crystal structure of the title compound, C(12)H(14)ClNO, was determined in order to confirm that the chiral center of the mol-ecule has an S configuration. The cyclo-hexa-none ring adopts a chair conformation. The 2-chloro-phenyl ring is slightly twisted from the axial C-N bond, with a N-C-C-C torsion angle of -5.7 (2)°. In the crystal, an inter-molecular N-H⋯O hydrogen bond links adjacent mol-ecules into an infinite chain, which propagates in the b-axis direction. ...[more]

PMID: 21754205

Similar Datasets

2-[(Anilino)(2-nitro-phen-yl)meth-yl]cyclo-hexa-none.

Project description:In the title compound, C(19)H(20)N(2)O(3), the cyclo-hexa-none ring adopts a chair conformation with the amino-methyl group is positioned equatorially. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds.

| S-EPMC3470191 | biostudies-literature

(S)-2-[(S,E)-4-(4-Chloro-phen-yl)-1-nitro-but-3-en-2-yl]cyclo-hexa-none.

Project description:The title compound, C(16)H(18)ClNO(3), was obtained by the organocatalytic asymmetric Michael addition of cyclo-hexa-none to 1-chloro-4-[(1E,3E)-4-nitro-buta-1,3-dien-yl]benzene. The double bond has an E configuration. The cyclo-hexa-none ring adopts a chair conformation. The conformation of the mol-ecule is stabilized by a weak intra-molecular C-H?O hydrogen bond.

| S-EPMC2977405 | biostudies-literature

(2R,3R)-2-[(4-Chloro-phen-yl)hydroxy-meth-yl]cyclo-penta-none.

Project description:The title compound, C(12)H(13)ClO(2), was prepared by the direct asymmetric inter-molecular aldol reaction of cyclo-penta-none and 4-chloro-benzaldehyde catalysed by l-tryptophan in water. The absolute mol-ecular structure was determined to be a racemic twin with 91% (2R,3R) isomer and 9% of the (2S,3S) form. In the crystal structure, the mol-ecules are connected into a one-dimensional chain along the a axis through the formation of inter-molecular O-H?O hydrogen bonds. Further, non-conventional C-H?O and C-H?? contacts are observed in the structure, which consolidate the crystal packing.

| S-EPMC2968076 | biostudies-literature

2-[(4-tert-Butyl-anilino)(phen-yl)meth-yl]cyclo-hexa-none.

Project description:In the mol-ecule of the title compound, C(23)H(29)NO, the cyclo-hexa-none ring has been distorted from the standard chair conformation by the ketone group such that part of the ring is almost flat. The remaining [(4-tert-butyl-anilino)(phen-yl)meth-yl] portion of the mol-ecule is in an equatorial position on the cyclo-hexa-none ring. The dihedral angle between the two benzene rings is 81.52?(8)°. In the crystal packing, mol-ecules are linked by N-H?O hydrogen bonds into infinite one-dimensional chains along the a axis and these chains are stacked down the c axis. The crystal structure is further stabilized by weak C-H?O and C-H?? inter-actions.

| S-EPMC2968565 | biostudies-other

(2S,4R)-2-[(1R)-1-(4-Bromo-phen-yl)-2-nitro-eth-yl]-4-ethyl-cyclo-hexa-none.

Project description:The crystal structure of the title compound, C(16)H(20)BrNO(3), contains three chiral centers in the configuration 1R,2S,6R. The cyclo-hexane ring is in a chair conformation. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, forming chains along the a-axis direction.

| S-EPMC3569793 | biostudies-literature

trans-2-(2-Nitro-1-phenyl-eth-yl)cyclo-hexa-none.

Project description:In the title compound, C(14)H(17)NO(3), the plane of the phenyl ring and the least-squares plane of the cyclo-hexyl moiety enclose an angle of 89.14?(6)°. The cyclohexyl ring adopts a chair conformation. In the crystal, the molecules are linked by weak C-H?O bonds, with each of the nitro-O atoms accepting two such interactions.

| S-EPMC3011465 | biostudies-literature

4-Chloro-2-((1R)-1-{[(R)-(2-chloro-phen-yl)(cyclo-pent-yl)meth-yl]amino}eth-yl)phenol.

Project description:The title compound, C(20)H(23)Cl(2)NO, was prepared by condensation of (R)-1-(2-chloro-phen-yl)-1-cyclo-pentyl-methanamine with 1-(5-chloro-2-hydroxy-phen-yl)ethanone, resulting in the formation of a new chiral center. The structural analysis confirms the absolute configuration of the title compound and the formation of the (R,R) diastereoisomer. There is an intra-molecular O-H⋯N hydrogen bond which stabilizes the conformation of the mol-ecule. The mol-ecules are linked to each other through weak C-H⋯π inter-actions.

| S-EPMC2959664 | biostudies-literature

cis-2,6-Dibenzyl-cyclo-hexa-none.

Project description:In the title compound, C(20)H(22)O, the mol-ecule is a meso isomer with the two benzyl groups cis to each other. The central cyclo-hexa-none ring adopts a chair conformation. The mol-ecule lies on a noncrystallographic mirror plane and the dihedral angles of the benzyl groups with respect to the ketone moiety are 88.06?(6) and 89.07?(6)°.

| S-EPMC2968598 | biostudies-literature

Ethyl 2,6-bis-(4-chloro-phen-yl)-1-iso-cyano-4-oxo-cyclo-hexa-necarboxyl-ate.

Project description:In the title compound, C22H19Cl2NO3, the central six-membered ring is in a twist-boat conformation. The two aryl groups are in equatorial positions, trans to each other and with a dihedral angle of 77.50?(2)° between them. One of the least hindered -CH2- groups and one of the aryl-substituted C atoms, with its axial H atom, are in the flagpole positions. The eth-oxy-carbonyl group is in an equatorial position and is cis to the second aryl group. In the crystal, molecules are linked via weak C-H?O hydrogen bonds, forming chains along [010].

| S-EPMC4120570 | biostudies-literature

1-[5-(3-Chloro-phen-yl)-2-methyl-3-thi-en-yl]-3,3,4,4,5,5-hexa-fluoro-2-(2-methoxy-phen-yl)-cyclo-pent-1-ene.

Project description:The title compound, C(23)H(15)ClF(6)OS, has thienyl and phenyl-ene substituents on the double-bond C atoms of the envelope-shaped cyclo-pentenyl ring. The aromatic systems are aligned at 55.3 (4) (thien-yl) and 60.8 (7)° (phenyl-ene) with respect to the planar C-C=C-C portion of the main central cyclo-pentenyl ring.

| S-EPMC2977783 | 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