Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Endo-11-(Dibenzyl-amino)-tetra-cyclo-[5.4.0.0.0]undecane-8-one.

ABSTRACT: The structure of the title compound, C(25)H(27)NO, is a mono-ketone penta-cyclo-undecane (PCU) mol-ecule bearing a tertiary amine group. One of the methyl-ene groups in the PCU is disordered over two orientations with site-occupancy factors of 0.621 (7) and 0.379 (7).

SUBMITTER: Karpoormath R

PROVIDER: S-EPMC3051940 | biostudies-literature | 2011 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

endo-11-(Dibenzyl-amino)-tetra-cyclo-[5.4.0.0.0]undecane-8-one.

Karpoormath Rajshekhar R Govender Patrick P Govender Thavendran T Kruger Hendrik G HG Maguire Glenn E M GE

Acta crystallographica. Section E, Structure reports online 20110212 Pt 3

The structure of the title compound, C(25)H(27)NO, is a mono-ketone penta-cyclo-undecane (PCU) mol-ecule bearing a tertiary amine group. One of the methyl-ene groups in the PCU is disordered over two orientations with site-occupancy factors of 0.621 (7) and 0.379 (7). ...[more]

PMID: 21522375

Similar Datasets

tert-Butyl N-[(11-exo-benzyl-oxy-carbonyl-8-oxopenta-cyclo-[5.4.0.0.0.0]undecane-11-endo-yloxy)carbon-yl-methyl]carbamate.

Project description:The structure of the title compound, C(26)H(29)NO(7), at 173 K has an inter-molecular N-H⋯O hydrogen bond. This is one of the few examples where a mono-ketone penta-cyclo-undecane (PCU) mol-ecule exibits hydrogen bonding in the solid state. The dihedral angles of the amide and ester groups are normal and unaffected by the cage structure. A longer than normal C-C bond [1.571 (4) Å] was found within the cage structure.

| S-EPMC2983419 | biostudies-literature

N,N'-[(8-endo,11-endo-Dihy-droxy-penta-cyclo-[5.4.0.0.0.0]undecane-8,11-di-yl)bis-(methyl-enecarbon-yl)]di-l-phenyl-alanine.

Project description:The title compound, C(33)H(36)N(2)O(8), is the first example of a disubstituted peptidic pentacycloundecane (PCU) diol. The structure displays an array of inter- and intra-molecular hydrogen bonding by both amide and alcohol functional groups. This hydrogen-bonding system connects the mol-ecules into a three-dimensional network.

| S-EPMC2983209 | biostudies-literature

endo,endo-Tetra-cyclo-[6.2.1.1(3,6).0(2,7)]dodeca-9-en-anti-11-yl 4-bromo-benzoate.

Project description:The title compound 1-OPBB, C(19)H(19)BrO(2), contains a dechlorinated and hydrogenated isodrin backbone with an anti-4-bromo-benzoate substituent at one of the methano bridges. The dihedral angle between the CO(2) ester plane and the benzene ring plane is 8.5 (2)°. In the crystal, the ester groups stack over benzene rings: the mol-ecules pack as conformational enanti-omers, with nearest parallel benzene ring planes separated by a perpendicular distance of 3.339 (1) Å. The nearest benzene-ring centroids are 5.266 (1) Å apart. Possible structural correlation with enhanced solvolytic reactivity is investigated.

| S-EPMC3569263 | biostudies-literature

7,11-Bis(4-methyl-phen-yl)-2,4,8,10-tetra-azaspiro-[5.5]undecane-1,3,5,9-tetra-one.

Project description:In the mol-ecule of the title compound, C(21)H(20)N(4)O(4), the two methyl-phenyl rings are oriented at a dihedral angle of 59.32 (4)°. The other two rings have flattened-boat conformations. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules. There are C-H⋯π contacts between a methyl-phenyl ring and methyl and methine groups.

| S-EPMC2961972 | biostudies-literature

7-Chloro-5-cyclo-propyl-9-methyl-5H-4,5,6,10-tetra-aza-dibenzo[a,d]cyclo-hepten-11(10H)-one.

Project description:In the title compound, C(15)H(13)ClN(4)O, which is a chloro derivative of the drug Nevirapine, the diazepine ring is in a twisted boat conformation. The pyridine rings fused to the diazepine fragment form a dihedral angle of 58.44 (10)° and the mol-ecule adopts a butterfly shape. The mol-ecules are joined via N-H⋯N hydrogen bonding into polymeric chains down the b axis. All weaker C-H⋯O inter-actions involve the carbonyl O atom as acceptor.

| S-EPMC3120426 | biostudies-literature

(1R,3S,8R)-3,7,7,10-Tetra-methyl-tri-cyclo-[6.4.0.0(1,3)]dodec-9-en-11-one.

Project description:The absolute configuration of the title compound, C16H24O, has been deduced from the chemical pathway. The six-membered ring has a roughly half-chair conformation with the quaternary C atom as the flap. The seven-membered ring displays a chair conformation. In the crystal, there is a weak C-H⋯O hydrogen bond between the methyl-ene group of the cyclo-propane ring and the carbonyl group of a screw-axis-related mol-ecule, which builds up a zigzag-like chain along the b-axis direction.

| S-EPMC3914107 | biostudies-literature

(1S,2R,3S,6S,7R)-3,7,11,11-Tetra-methyl-6,7-epoxybi-cyclo-[5.4.0]undecane-2-ol.

Project description:The title compound, C15H26O2, was synthesized from β-himachalene (3,5,5,9-tetra-methyl-2,4a,5,6,7,8-hexa-hydro-1H-benzo-cyclo-heptene), which was isolated from the Atlas cedar (cedrus atlantica). The mol-ecule is built up from a seven-membered ring to which a six- and a three-membered ring are fused. The seven- and six-membered rings each have a twist-boat conformation. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into zigzag chains running along the b-axis direction.

| S-EPMC4011231 | biostudies-literature

(1S,3R,8R)-2,2-Di-chloro-3,7,7,10-tetra-methyl-tri-cyclo-[6.4.0.0(1,3)]dodec-9-en-11-one.

Project description:The title compound, C16H22Cl2O, was synthesized from β-himachalene (3,5,5,9-tetra-methyl-2,4a,5,6,7,8-hexa-hydro-1H-benzo-cyclo-heptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The mol-ecule is built up from fused six- and seven-membered rings and an additional three-membered ring arising from the reaction of himachalene with di-chloro-carbene. The six-membered ring has an envelope conformation, with the C atom belonging to the three-membered ring forming the flap, whereas the seven-membered ring displays a screw-boat conformation; the dihedral angle between the rings (all atoms) is 59.65 (14)°.

| S-EPMC3684918 | biostudies-literature

11-{[2-(3-Fluoro-phen-yl)eth-yl](meth-yl)amino}-penta-cyclo-[5.4.0.0.0.0]undecan-8-one.

Project description:In the title compound, C(20)H(22)FNO, the distances close to the carbonyl and amine are: N-O = 3.232?(4)?Å and N-C = 2.666?(5)?Å. The crystal packing is unremarkable.

| S-EPMC2983207 | biostudies-literature

3-Bromo-4-dibenzyl-amino-5-methoxy-furan-2(5H)-one.

Project description:In the the title compound, C(19)H(18)BrNO(3), the furan-one ring is almost planar [maximum atomic deviation = 0.019 (3) Å] and is nearly perpendicular to the two phenyl rings, making dihedral angles of 88.96 (17) and 87.71 (17)°. Inter-molecular C-H⋯O hydrogen bonding is present in the crystal structure.

| S-EPMC2983877 | 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