Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(1S,5R)-1-(3,4-Dichloro-phen-yl)-3-oxa-bicyclo-[3.1.0]hexan-2-one.

ABSTRACT: The absolute structure has been determined by X-ray analysis for the title compound, C(11)H(8)Cl(2)O(2). The five-membered ring of the mol-ecule is best described as a flattened envelope conformation with the methyl-ene C atom located 0.208 (2) Å below the plane formed by the other four atoms. A weak intermolecular C-H⋯O hydrogen bond is present in the crystal structure.

SUBMITTER: Gorbitz CH

PROVIDER: S-EPMC2968819 | biostudies-literature | 2009 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(1S,5R)-1-(3,4-Dichloro-phen-yl)-3-oxa-bicyclo-[3.1.0]hexan-2-one.

Görbitz Carl Henrik CH Hansen Tore T Vestli Kristian K

Acta crystallographica. Section E, Structure reports online 20090306 Pt 4

The absolute structure has been determined by X-ray analysis for the title compound, C(11)H(8)Cl(2)O(2). The five-membered ring of the mol-ecule is best described as a flattened envelope conformation with the methyl-ene C atom located 0.208 (2) Å below the plane formed by the other four atoms. A weak intermolecular C-H⋯O hydrogen bond is present in the crystal structure. ...[more]

PMID: 21582428

Similar Datasets

(1S,5R)-1-(4-Fluoro-phen-yl)-3-azonia-bicyclo-[3.1.0]hexane chloride.

Project description:The absolute structure of the title compound, C(11)H(13)FN(+)·Cl(-), has been determined. The five-membered ring has an envelope conformation with the N atom at the flap position. In the crystal structure, the Cl(-) anion links with the organic cation via N-H?Cl hydrogen bonding.

| S-EPMC2968785 | biostudies-literature

(1S*,5R*)-9-Phenyl-9-aza-bicyclo-[3.3.1]nonan-3-one.

Project description:In the title compound, C(14)H(17)NO, the piperidinone and piperidine rings both adopt a chair conformation. The chiral crystals were obtained from a racemic reaction product via spontaneous resolution.

| S-EPMC3379287 | biostudies-literature

1-(3,4-Dihy-droxy-phen-yl)hexan-1-one.

Project description:In the title compound, C(12)H(16)O(3), a fully extened hexyl carbon chain is attached to a benzene ring; the mean planes formed by the atoms in the benzene ring and the hexa-none are inclined at an angle 8.5 (2)° with respect to each other. In the crystal, inter-molecular O-H⋯O hydrogen bonds join the mol-ecules into an infinite sheet.

| S-EPMC3006993 | biostudies-literature

4-(3,4-Dichloro-phen-yl)-3,4-dihydronaphthalen-1(2H)-one.

Project description:The title compound, C(16)H(12)Cl(2)O, was synthesized from 1-naphthol and 1,2-dichloro-benzene with anhydrous aluminium chloride as a cataylst. In the mol-ecule, the two ring systems are approximately perpendicular to one other with a dihedral angle of 82.06 (4)°. There are two CH-type hydrogen bonds.

| S-EPMC2915198 | biostudies-literature

(1'S,4'S)-5-(2,5-Dimethyl-phen-yl)-4'-meth-oxy-6-oxa-3-aza-spiro-[bicyclo-[3.1.0]hexane-2,1'-cyclo-hexa-n]-4-one.

Project description:In the title compound, C18H23NO3, the cyclo-hexane ring has a chair conformation. The oxirane plane (OCC) makes a dihedral angle of 76.15?(13)° with that of the pyrrolidine ring to which it is fused. The mean plane of the cyclo-hexane ring and the benzene ring are almost normal to the pyrrolidine ring, with dihedral angles of 88.47?(8) and 77.85?(8)°, respectively. In the crystal, mol-ecules are linked via pairs of N-H?O hydrogen bonds, forming inversion dimers. These dimers are linked via pairs of C-H?O hydrogen bonds, forming chains along the a-axis direction.

| S-EPMC3588543 | biostudies-literature

(-)-(1S,5R)-2-Oxabicyclo-[3.3.1]nonan-3-one.

Project description:In the title compound, C(8)H(12)O(2), the cyclo-hexane ring exhibits a chair conformation and the ?-lactone ring is axially bonded to the cyclo-hexane ring. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, resulting in ribbons extending along [010].

| S-EPMC2979232 | biostudies-literature

(1S,4S,5S,6R)-6-(4-Bromo-phen-yl)-5-nitro-bicyclo-[2.2.2]octan-2-one.

Project description:The title compound, C(14)H(14)BrNO(3), contains a bicyclic ring system with four chiral centers. The absolute structure was established by the Flack method.

| S-EPMC2968281 | biostudies-literature

Ethyl 2-(4-meth-oxy-phen-yl)-6-oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxyl-ate: crystal structure and Hirshfeld analysis.

Project description:The title compound, C14H17NO4, features an epoxide-O atom fused to a pyrrolidyl ring, the latter having an envelope conformation with the N atom being the flap. The 4-meth-oxy-phenyl group is orthogonal to [dihedral angle = 85.02 (6)°] and lies to the opposite side of the five-membered ring to the epoxide O atom, while the N-bound ethyl ester group (r.m.s. deviation of the five fitted atoms = 0.0187 Å) is twisted with respect to the ring [dihedral angle = 17.23 (9)°]. The most prominent inter-actions in the crystal are of the type methine-C-H⋯O(carbon-yl) and these lead to the formation of linear supra-molecular chains along the c axis; weak benzene-C-H⋯O(epoxide) and methine-C-H⋯O(meth-oxy) inter-actions connect these into a three-dimensional architecture. The analysis of the Hirshfeld surface confirms the presence of C-H⋯O inter-actions in the crystal, but also the dominance of H⋯H dispersion contacts.

| S-EPMC5598852 | biostudies-literature

2,4-Dichloro-N-(3,4-dichloro-phen-yl)benzene-sulfonamide.

Project description:In the crystal structure of the title compound, C(12)H(7)Cl(4)NO(2)S, the conformation of the N-H bond is syn to the meta-chloro residue in the aniline benzene ring. The two aromatic rings are tilted relative to each other by 68.9?(1)°. N-H?O hydrogen bonds connect the mol-ecules into centrosymmetric dimers.

| S-EPMC2977279 | biostudies-literature

(E)-3-(4-Bromo-phen-yl)-1-(3,4-dichloro-phen-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title compound, C(15)H(9)BrCl(2)O, is shown to be the E isomer, with the 3,4-dichloro-benzoyl and p-bromo-phenyl substituents in trans positions with respect to the chalcone olefin bond. The mol-ecule is non-planar, the two aromatic rings forming a dihedral angle of 49.58 (1)°.

| S-EPMC2968950 | 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