Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Benharref A

PROVIDER: S-EPMC3099889 | biostudies-other | 2011 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Benharref Ahmed A Lassaba Essêdiya E Mazoir Noureddine N Daran Jean-Claude JC Berraho Moha M

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

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. ...[more]

PMID: 21754180

Similar Datasets

7-Hy-droxy-1,2,3,4-tetra-hydro-quinolin-2-one dihydrate.

Project description:The asymmetric unit of the title compound, C(9)H(9)NO(2)·2H(2)O, comprises two independent organic mol-ecules and four water mol-ecules of crystallization. The heterocyclic rings are not planar: in one mol-ecule, the C atom bearing the O atom and the adjacent methyl-ene C atom are displaced by 0.320 (3) and 0.677 (3) Å, respectively, from the other eight atoms of the fused ring system. Equivalent values of 0.243 (3) and 0.659 (3) Å apply to the second mol-ecule. In the crystal, the components are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3393305 | biostudies-literature

9-(2-Hy-droxy-6-oxocyclo-hex-1-en-1-yl)-2,3,4,9-tetra-hydro-1H-xanthen-1-one.

Project description:In the xanthene ring system in the title compound, C19H18O4, the 4H-pyran ring has a maximum deviation of 0.110 (2) Å from planarity and the cyclo-hexene ring exhibits a puckered conformation [puckering parameters Q T = 0.452 (3) Å, θ = 57.0 (4) and ϕ = 131.7 (4)°]. The cyclo-hexene ring attached to the xanthene system adopts an envelope conformation, with the middle of the three methylene C atoms as the flap atom. In the crystal, O-H⋯O and C-H⋯O hydrogen bonds form infinite chains of R 1 (2)(6) ring motifs along [100] with the xanthene groups arranged in an alternating zigzag manner.

| S-EPMC3629652 | biostudies-literature

6-Hydr-oxy-7-isopropyl-1,1,4a-trimethyl-2,3,4,4a,10,10a-hexa-hydro-phenanthren-9(1H)-one.

Project description:The title compound, C(20)H(28)O(2), commonly named Sugiol, is a natural oxygenated diterpene that we have isolated for the first time from a hexane extract of the fruits of Juniperus Oxycedrus L. Its X-ray crystal structure determination confirms an abietane skeleton which was predicted by spectroscopic analysis, mainly by (1)H and (13)C NMR. The cyclo-hexane ring adopts a flattened chair conformation, while the cyclo-hexene ring adopts an envelope conformation. The mol-ecules are linked through O-H⋯O hydrogen bonds to form a zigzag chain extending parallel to the c axis.

| S-EPMC2960938 | biostudies-literature

3-Hy-droxy-4-phenyl-1-(prop-2-en-1-yl)-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-2-one.

Project description:The asymmetric unit of the title compound, C(18)H(18)N(2)O(2), contains three independent mol-ecules. In each, the seven-membered diazepine ring adopts a boat conformation with the hy-droxy-substituted C atom at the prow and fused-ring C atoms at the stern. In the crystal, the mol-ecules are linked by O-H?O and N-H?O hydrogen bonds. The allyl group of one mol-ecule is equally disordered over two positions.

| S-EPMC3254569 | biostudies-literature

4a-Hy-droxy-3,3,6,6-tetra-methyl-9-[6-(3,3,6,6-tetra-methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa-hydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-deca-hydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate.

Project description:The pyridine ring in the title compound, C(39)H(47)NO(7)·0.5C(2)H(5)OH·0.5 H(2)O, is connected to one 3,3,6,6-tetra-methyl-1,8-dioxoxanthenyl and one 4a-hy-droxy-3,3,6,6-tetra-methyl-1,8-dioxodeca-hydroxanthenyl substituent in the 2- and 6-positions of the ring. In the former substituent, the six-membered xanthenyl ring adopts a flattened envelope conformation (with the methine C atom as the flap) while in the latter, the six-membered xanthenyl ring adopts a twisted envelope conformation (with the C atom bearing the hy-droxy group representing the flap). The hy-droxy H atom forms an intra-molecular hydrogen bond to the pyridyl N atom. An ethanol solvent mol-ecule is disordered with respect to a water mol-ecule in a 1:1 ratio. The water mol-ecule itself is disordered over two positions of equal occupancy.

| S-EPMC3099750 | biostudies-literature

Crystal structure of 3-hy-droxy-methyl-1,2,3,4-tetra-hydro-isoquinolin-1-one.

Project description:In the title compound, C10H11NO2, two independent but virtually superimposable mol-ecules, A and B, comprise the asymmetric unit. The heterocyclic ring in each mol-ecule has a screw-boat conformation, and the methyl-hydroxyl group occupies a position to one side of this ring with N-C-C-O torsion angles of -55.30 (15) (mol-ecule A) and -55.94 (16)° (mol-ecule B). In the crystal, O-H⋯O and N-H⋯O hydrogen bonding leads to 11-membered {⋯HNCO⋯HO⋯HNC2O} heterosynthons, involving three different mol-ecules, which are edge-shared to generate a supra-molecular chain along the a axis. Inter-actions of the type C-H⋯O provide additional stability to the chains, and link these into a three-dimensional architecture.

| S-EPMC4571395 | biostudies-literature

6-Hy-droxy-5,7,8-trimethyl-chroman-2-one.

Project description:The title compound, C(12)H(14)O(3), consists of a chromanone unit with an -OH substituent at the 4-position and methyl substituents on the remaining C atoms of the aromatic ring. The fused pyran-one ring adopts a distorted envelope conformation with the methyl-ene group adjacent to the carbonyl carbon as the flap atom. The crystal structure is stabilized by classical O-H?O hydrogen bonds and weak C-H?O and C-H?? inter-actions, generating a three-dimensional network.

| S-EPMC3151777 | biostudies-literature

(4R)-3-Hy-droxy-7-isopropyl-4-methyl-5,6-di-hydro-benzo-furan-2(4H)-one.

Project description:In the title compound, alternatively called ?-hy-droxy-?-alkyl-idenebutenolide, C12H16O3, two independent mol-ecules (A and B) crystallize in the asymmetric unit in each of which the 5,6-di-hydro-benzo ring has an envelope conformation. The torsion angle along the butadiene chain in the ?-alkyl-idenebutenolide core is -177.9?(2)° for mol-ecule A and 179.9?(2)° for mol-ecule B. In the crystal, O-H?O hydrogen bonds between hy-droxyl and carbonyl groups of adjacent independent mol-ecules form dimers with R (2) 2(10) loops.

| S-EPMC4120547 | biostudies-literature

4a-Methyl-2,3,4,4a-tetra-hydro-1H-carbazole-6-sulfonamide.

Project description:In the title mol-ecule, C(13)H(16)N(2)O(2)S, the nine non-H atoms comprising the indole residue are approximately coplanar (r.m.s. deviation = 0.031?Å). The partially saturated ring adopts a chair conformation. One amine H forms an inter-molecular N-H?O hydrogen bond to a sulfonamide O atom, while the other amine H form is connected to the indole N atom of an adjacent mol-ecule via an N-H?N hydrogen bond, resulting in a three-dimensional architecture.

| S-EPMC3344011 | biostudies-literature

9-(2-Hy-droxy-4,4-dimethyl-6-oxocyclo-hex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetra-hydro-1H-xanthen-1-one.

Project description:The cyclo-hexene ring that constitutes a part of the tetra-hydroxanthene fused-ring system of the title compound, C(23)H(26)O(4), adopts a flattened half-chair conformation that approximates an envelope conformation (in which the methyl-ene C atom bearing the two methyl substituents represents the flap) as five of the six atoms lie approximately on a plane (r.m.s. deviation = 0.020?Å). The mean plane of the cyclo-hexene ring with the hy-droxy substituent is approximately perpendicular to the mean plane of the tetra-hydroxanthene system. In the crystal, adjacent mol-ecules are linked by O-H?O(carbon-yl) hydrogen bonds into a chain running along the b axis.

| S-EPMC3379214 | 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