Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(1S,4S)-2-(2,4-Difluoro-phen-yl)-5-[(4-methyl-phen-yl)sulfon-yl]-2,5-diaza-bicyclo-[2.2.1]hepta-ne.

ABSTRACT: In the title mol-ecule, C(18)H(18)F(2)N(2)O(2)S, the two benzene rings, which are oriented in opposite directions with respect to the rigid 2,5-diaza-bicyclo-[2.2.1]heptane core, form a dihedral angle of 17.2?(1)°. Weak inter-molecular C-H?O, C-H?F and C-H?N contacts consolidate the crystal packing.

SUBMITTER: Wu C

PROVIDER: S-EPMC3051594 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(1S,4S)-2-(2,4-Difluoro-phen-yl)-5-[(4-methyl-phen-yl)sulfon-yl]-2,5-diaza-bicyclo-[2.2.1]hepta-ne.

Wu Chunli C Zhang Jingyu J Li Pan P Zhang Junxia J Wu Jizhou J

Acta crystallographica. Section E, Structure reports online 20110108 Pt 2

In the title mol-ecule, C(18)H(18)F(2)N(2)O(2)S, the two benzene rings, which are oriented in opposite directions with respect to the rigid 2,5-diaza-bicyclo-[2.2.1]heptane core, form a dihedral angle of 17.2 (1)°. Weak inter-molecular C-H⋯O, C-H⋯F and C-H⋯N contacts consolidate the crystal packing. ...[more]

PMID: 21522964

Similar Datasets

(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

[(2,3,5,6-?)-Bicyclo-[2.2.1]hepta-2,5-diene]dibromidopalladium(II).

Project description:In the title complex, [PdBr(2)(C(7)H(8))], the Pd(II) ion lies in a distorted square-planar environment defined by the two Br atoms and the mid-points of the two ?-coordinated double bonds of bicyclo-[2.2.1]hepta-2,5-diene. The complex is disposed about a crystallographic mirror plane parallel to the ac plane passing through the Pd, Br atoms and the centre of the diene ligand.

| S-EPMC2969277 | biostudies-literature

(η-Cyclo-penta-dien-yl){[3-(2,2-dicyano-ethen-yl)bicyclo-[2.2.1]hepta-2,5-dien-2-yl]ethyn-yl}(triphenyl-phosphine)nickel(II).

Project description:The title compound, [Ni(C(5)H(5))(C(13)H(7)N(2))(C(18)H(15)P)] or (η(5)-C(5)H(5))(PPh(3))Ni-C C-C(7)H(6)-C(H)=C(CN)(2), contains an unusual disubstituted norbornadienyl (NBD) ligand containing ethynyl (-C C-) and dicyano-vinyl [-C(H)=C(CN)(2)] groups. Disorder is present in the NBD group with site occupancies of 0.636 (10) and 0.364 (10) for two distinct orientations. There are no strong hydrogen bonds and the primary inter-actions are weak C-H⋯π(arene) inter-actions.

| S-EPMC2960392 | biostudies-literature

4-(2-Hy-droxy-phen-yl)-3,5-di-thia-hepta-ne-dioic acid.

Project description:In the crystal of the title compound, C11H12O5S2, mol-ecules are linked by O-H⋯O hydrogen bonds and C-H⋯O inter-actions, forming a three-dimensional network.

| S-EPMC3685050 | biostudies-literature

1,5-Bis[2,6-bis-(2,4,6-triisopropyl-phen-yl)phen-yl]-2,3,4,6,7-penta-tellura-1,5-di-stannabicyclo-[3.1.1]hepta-ne.

Project description:The title compound, [Sn(2)(C(72)H(98))Te(2)(Te(3))], has a cage-like structure with bulky aryl substituents on the Sn atoms. The mol-ecule sits over a crystallographic twofold axis, and hence the asymmetric unit consists of one half-mol-ecule. Due to the twofold axis, the tritelluride part has a 1:1 disorder. One of the six-membered rings has a boat conformation, whereas the other has a chair conformation. The ditelluradistannane ring has a bent structure, with a dihedral angle of 32.89?(2)° between the two Te-Sn-Te planes.

| S-EPMC3007470 | biostudies-literature

(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

(4,7,13,16,21,24-Hexaoxa-1,10-diaza-bicyclo-[8.8.8]hexa-cosa-ne)sodium perchlorate.

Project description:The title compound, [Na(C(18)H(36)N(2)O(6))]ClO(4), was isolated and crystallized to understand more fully the ligand's binding specificity to cations. The cation and anion reside at an inter-section of crystallographic twofold and threefold axes. The carbon atoms in the cation are disordered over two positions in a 3:2 ratio, and the anion is equally disordered over two positions. The geometries of the cation and anion are typical. The compound packs in alternating sheets of discrete cations and anions stacked along the c axis, separated by a distance equal to one-sixth the length of the c axis.

| S-EPMC2971382 | biostudies-literature

(1S,4S,5S,8R)-8-Nitro-oxy-2,6-dioxa-bicyclo-[3.3.0]octan-4-yl 3,4,5-triacetoxy-benzoate.

Project description:In the title compound, C(19)H(19)NO(13), one of the two fused furan-ose rings adopts an envelope conformation whereas the other displays a twisted conformation. The crystal structure is stabilized by inter-molecular C-H⋯π inter-actions between a methine H atom and the triacetoxy-phenyl ring of an adjacent mol-ecule, and by weak non-classical inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2970955 | biostudies-literature

2,4,6,8-Tetra-kis(4-ethyl-phen-yl)-3,7-diaza-bicyclo-[3.3.1]nonan-9-one.

Project description:The bicyclo-[3.3.1]nonane ring in the title compound, C(39)H(44)N(2)O, adopts a chair-boat conformation with the four benzene rings being directed away from the carbonyl group. The presence of C-H?O contacts leads to helical supra-molecular chains along the b axis.

| S-EPMC2979421 | biostudies-literature

2,4,6,8-Tetra-kis(4-fluoro-phen-yl)-3,7-diaza-bicyclo-[3.3.1]nonan-9-one.

Project description:In the title compound, C(31)H(24)F(4)N(2)O, the bicyclo-[3.3.1]nonane ring exists in a chair-boat conformation. Two of the four fluorine-substituted rings adopt equatorial dispositions with the piperidin-4-one rings. Mol-ecules are linked into a two-dimensional network parallel to (01) by N-H⋯O, C-H⋯F and C-H⋯O hydrogen bonds. Inter-molecular N-H⋯π and C-H⋯π inter-actions are also observed.

| S-EPMC2960046 | 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