Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,-9,10,10a-octa-hydro-phenanthren-1-yl)-methanaminium 4-toluene-sulfonate.

ABSTRACT: In the title compound, C(20)H(32)N(+)·C(7)H(7)O(3)S(-), the configurations of the two chiral centers observed in the protonated cation are consistent with previous reports. In the crystal structure, weak inter-molecular N-H⋯O hydrogen bonds link ions into chains which develop along the a axis. The isopropyl group and four CH groups of the attached benzene ring are disordered approximately equally over two positions.

SUBMITTER: Li Y

PROVIDER: S-EPMC2961293 | biostudies-literature | 2008 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,-9,10,10a-octa-hydro-phenanthren-1-yl)-methanaminium 4-toluene-sulfonate.

Li Yong Y Zeng Tao T Huang Dao-Zhan DZ

Acta crystallographica. Section E, Structure reports online 20080418 Pt 5

In the title compound, C(20)H(32)N(+)·C(7)H(7)O(3)S(-), the configurations of the two chiral centers observed in the protonated cation are consistent with previous reports. In the crystal structure, weak inter-molecular N-H⋯O hydrogen bonds link ions into chains which develop along the a axis. The isopropyl group and four CH groups of the attached benzene ring are disordered approximately equally over two positions. ...[more]

PMID: 21202358

Similar Datasets

(E)-(4-Chloro-benzyl-idene){[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octa-hydro-1-phenanthryl]-methyl}amine.

Project description:The title compound, C(27)H(34)ClN, has been synthesized from 4-chloro-benzaldehyde and dehydro-abietylamine. There are two unique mol-ecules in the unit cell. Each mol-ecule has three chiral centres, which exhibit R, S and R absolute configurations. The two cyclo-hexane rings form a trans ring junction with classical chair and half-chair conformations.

| S-EPMC2977794 | biostudies-literature

(4aS,10aS)-7-Hydr-oxy-8-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octa-hydro-phenanthrene: a new diterpenoid compound.

Project description:The new title diterpenoid compound, C(20)H(30)O, is a natural product isolated from Tetra-clinis articulata wood via chloro-form extraction. The asymmetric unit contains four mol-ecules with the same S,S configuration, deduced from the chemical synthesis. Indeed, an overlay analysis, calculated using structure-matching software, shows that the four mol-ecules can be superimposed. The central ring has a half-chair conformation, whereas the saturated ring displays a chair conformation.

| S-EPMC2960765 | biostudies-literature

(1R,4aS,10aR)-1,4a-Dimethyl-N-[(morpholin-4-yl)carbothio-yl]-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octa-hydro-phenanthrene-1-carboxamide.

Project description:In the title compound, C(25)H(36)N(2)O(2)S, the cyclo-hexane and morpholine rings adopt chair conformations. The cyclo-hexene and cyclo-hexane rings form a trans ring junction with the two methyl groups in axial positions. The N-H and C=O bonds in the urea group are anti to each other. The crystal structure is stabilized by inter-molecular N-H⋯O hydrogen bonds.

| S-EPMC3011422 | biostudies-literature

7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodeca-hydro-phenan-threne-1-carboxylic acid.

Project description:The title compound, C(20)H(32)O(2), has been isolated from hydrogenated rosin. There are two independent mol-ecules in the asymmetric unit. In each mol-ecule, the cyclo-hexane ring assumes a chair conformation, while the two cyclo-hexene rings adopt half-chair and envelope conformations. Inter-molecular O-H⋯O hydrogen bonding between carboxyl groups links pairs of independent mol-ecules into dimers.

| S-EPMC2971422 | biostudies-literature

7-Hy-droxy-8-isopropyl-1,1,4a-trimethyl-4a,9,10,10a-tetra-hydro-phenanthren-2(1H)-one.

Project description:The title compound, C(20)H(26)O(2), was isolated from a chloro-form extract of Tetra-clinis articulata wood. The mol-ecule contains three fused rings which exhibit different conformations. The non-aromatic oxo-substituted ring has a screw-boat conformation, while the central ring has a half-chair conformation. In the crystal, mol-ecules are linked to each other by inter-molecular O-H⋯O hydrogen bonds involving the carbonyl and hy-droxy groups.

| S-EPMC3099889 | biostudies-literature

(±)-trans-3-Oxo-1,2,3,4,4a,9,10,10a-octa-hydro-phenanthrene-10a-carboxylic acid: catemeric hydrogen bonding in a ?-keto acid.

Project description:The title compound, C(15)H(16)O(3), aggregates as hydrogen-bonded catemers progressing from each carboxyl to the ketone of a screw-related neighbor [O?O = 2.6675?(14)?Å and O-H?O = 170°]. Two parallel centrosymmetrically related single-strand hydrogen-bonding helices proceed through the cell in the b-axis direction. The packing includes three inter-molecular C-H?O=C close contacts, involving both the ketone and the carboxyl group. The structure is isomorphous with that of the previously described ?(4) ?,?-unsaturated ketone.

| S-EPMC2960539 | biostudies-literature

Crystal structure of 7-isopropyl-1,4a,N-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodeca-hydro-phenanthrene-1-carb-ox-amide.

Project description:In the title compound, C26H37NO, a new derivative of di-hydro-abietic acid, the two cyclo-hexene rings adopt half chair conformations, whereas the cyclo-hexane ring has a chair conformation. Each of the methyl groups is in an axial position with respect to the tricyclic hydro-phenanthrene residue. In the crystal packing, methyl-ene-C-H⋯π(phen-yl) inter-actions lead to supra-molecular helical chains along [010]; the amide-H atom does not form a significant inter-molecular inter-action owing to steric pressure.

| S-EPMC4647402 | biostudies-literature

1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodeca-hydro-phenanthrene-1-carboxylic acid.

Project description:The title compound, also known as isopimaric acid, C(20)H(30)O(2), was isolated from slash pine rosin. There are two unique mol-ecules in the unit cell. The two cyclo-hexane rings have classical chair conformations. The cyclo-hexene ring represents a semi-chair. The mol-ecular conformation is stabilized by weak intra-molecular C-H⋯O hydrogen-bonding inter-actions. The mol-ecules are dimerized through their carboxyl groups by O-H⋯O hydrogen bonds, forming R(2) (2)(8) rings.

| S-EPMC2969610 | biostudies-literature

1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodeca-hydro-phenanthrene-1-carboxylic acid.

Project description:The title compound, pimaric acid, C(20)H(30)O(2), was isolated from a mixture of resin acids. There are three rings in the structure. The two cyclo-hexane rings have classical chair conformations with trans-fused ring junctions. The cyclo-hexene ring appears as a semi-chair.

| S-EPMC2977793 | biostudies-literature

2,3:4,5-Di-O-isopropyl-idenefructos-1-yl p-toluene-sulfonate.

Project description:The title compound, C(19)H(26)O(8)S, has been synthesized from 2,3:4,5-di-O-isopropyl-idene-β-d-fructopyran-ose. The absolute configuration of the fused ring is confirmed by anomalous dispersion effects in the diffraction measurement. The six-membered β-fructopyran-ose ring has a twist-boat conformation with the two five-membered rings trans to each other. In the crystal, inter-molecular non-classical C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC3011573 | 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