Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(3R,4S)-3,4,8-Trihy-droxy-1,2,3,4-tetra-hydro-naphthalen-1-one monohydrate from Embellisia eureka.

ABSTRACT: In the title hydrate, C(10)H(10)O(4)·H(2)O, the six-membered aliphatic ring that is fused to the benzene ring has a sofa shape, with the hy-droxy group in the 3-position (that represents the sofa back) of the aliphatic ring occupying a quasi-axial position. The hy-droxy group of the aromatic ring is hydrogen-bond donor to the carbonyl O atom; other O-H?O hydrogen bonds link the organic mol-ecules and the water mol-ecules into a three-dimensional network.

SUBMITTER: Ouchbani T

PROVIDER: S-EPMC3379437 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(3R,4S)-3,4,8-Trihy-droxy-1,2,3,4-tetra-hydro-naphthalen-1-one monohydrate from Embellisia eureka.

Ouchbani Tarik T Zouihri Hafid H Essassi El Mokhtar el M Proksch Peter P Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20120526 Pt 6

In the title hydrate, C(10)H(10)O(4)·H(2)O, the six-membered aliphatic ring that is fused to the benzene ring has a sofa shape, with the hy-droxy group in the 3-position (that represents the sofa back) of the aliphatic ring occupying a quasi-axial position. The hy-droxy group of the aromatic ring is hydrogen-bond donor to the carbonyl O atom; other O-H⋯O hydrogen bonds link the organic mol-ecules and the water mol-ecules into a three-dimensional network. ...[more]

PMID: 22719635

Similar Datasets

2-(1,2,3,4-Tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbothio-amide.

Project description:The mol-ecular structure of the title compound, C(11)H(13)N(3)S, is not planar: the maximum deviation from the mean plane of the non-H atoms is 0.521?(2)?Å for an aliphatic C atom, which corresponds to an envelope conformation for the non-aromatic ring. The hydrazinecarbothio-amide substituent and the benzene ring have maximum deviations from the mean planes through the non-H atoms of 0.0288?(16) and 0.0124?(27)?Å, respectively, and the dihedral angle between the two planes is 8.84?(13)°. In the crystal, mol-ecules are linked into chains along [1[Formula: see text]0] by pairs of N-H?S hydrogen bonds between mol-ecules related by centres of symmetry.

| S-EPMC3415020 | biostudies-literature

2-(1,2,3,4-Tetra-hydro-1-naphth-yl)imidazolium chloride monohydrate.

Project description:In the title compound, C(13)H(15)N(2) (+)·Cl(-)·H(2)O, the ions and water mol-ecules are -connected by N-H⋯Cl, O-H⋯Cl, NH⋯Cl⋯HO, NH⋯Cl⋯HN and OH⋯Cl⋯HO inter-actions, forming discrete D(2) and D(2) (1)(3) chains, C(2) (1)(6) chains and R(4) (2)(8) rings, leading to a neutral two-dimensional network. The crystal structure is further stabilized by π-π stacking inter-actions [centroid-centroid distance = 3.652 (11) Å].

| S-EPMC3007880 | biostudies-literature

Crystal structure of (1S,2R)-2-[(3R,4S)-3-methyl-4-phenyl-1,2,3,4-tetra-hydro-isoquinolin-2-yl]-1,2-di-phenyl-ethanol.

Project description:The synthesis and crystal structure of the title compound, C30H29NO, are described. This compound is a member of the chiral di-hydro-iso-quinoline-derived family, used as building blocks for functional materials and as source of chirality in asymmetric synthesis, and was isolated as one of two diastereomeric β-amino alcohols, the title mol-ecule being found to be the (S,R) diastereoisomer. In the crystal, mol-ecules are packed in a herringbone manner parallel to (103) and (10) via weak C-H⋯O and C-H⋯π(ring) inter-actions. Hirshfeld surface analysis showed that the surface contacts are predominantly H⋯H inter-actions (ca 75%). The crystal studied was refined as a two-component inversion twin.

| S-EPMC6775741 | biostudies-literature

(1R,4S)-7,8-Dichloro-1,2,3,4-tetra-hydro-1,11,11-trimethyl-1,4-methano-phenazine.

Project description:The title compound, C(16)H(16)Cl(2)N(2), was synthesized by the condensation reaction between 4,5-dichloro-o-phenyl-ene-diamine and (1R)-(-)-camphorquinone in boiling acetic acid. The two crystallographically independent mol-ecules in the unit cell are related by a pseudo-inversion center.

| S-EPMC3009136 | biostudies-literature

Crystal structure of cis-bis-[4-phenyl-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbo-thio-amidato-?(2) N (1),S]nickel(II) monohydrate tetra-hydro-furan disolvate.

Project description:The reaction of Ni(II) acetate tetra-hydrate with the ligand 4-phenyl-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbo-thio-amide in a 2:1 molar ratio yielded the title compound, [Ni(C16H16N3S)2]·2C4H8O·H2O. The deprotonated ligands act as N,S-donors, forming five-membered metallacycles with the metal ion exhibiting a cis coordination mode unusual for thio-semicarbazone complexes. The Ni(II) ion is four-coordinated in a tetra-hedrally distorted square-planar geometry. Trans-arranged anagostic C-H?Ni inter-actions are observed. In the crystal, the complex mol-ecules are linked by water mol-ecules through N-H?O and O-H?S hydrogen-bonding inter-actions into centrosymmetric dimers stacked along the c axis, forming rings of graph-set R 4 (4)(12). Classical O-H?O hydrogen bonds involving the water and tetra-hydro-furan solvent mol-ecules as well as weak C-H?? inter-actions are also present.

| S-EPMC4158541 | biostudies-literature

1-(3-Hy-droxy-5,8-dimeth-oxy-4-methyl-1,2,3,4-tetra-hydro-1,4-ep-oxy-naphthalen-2-yl)ethan-1-one.

Project description:The stereochemistry and regioschemistry (exo) of the title compound, C15H18O5, were determined by the X-ray analysis. The meth-oxy groups essentially lie in the plane of the benzene ring to which they are attached, as described by the C-O-C C torsion angles of -176.80?(12) and 4.67?(19)°. In the crystal, O-H?O hydrogen bonds and weak C-H?O hydrogen bonds link the mol-ecules, forming chains of R 2 (1)(8) rings along [010].

| S-EPMC4011200 | biostudies-literature

2-[(E)-4-Meth-oxy-benzyl-idene]-1,2,3,4-tetra-hydro-naphthalen-1-one.

Project description:Two independent mol-ecules (A and B) comprise the asymmetric unit of the title compound, C(18)H(16)O(2). Mol-ecule B is virtually superimposable upon A. Minor differences are noted in the dihedral angles between the terminal benzene rings of 56.03 (10) and 54.62 (10)°, and in the orientations of meth-oxy groups with respect to the benzene rings to which they are attached [C-O-C-C torsion angles = 169.11 (19) and -172.37 (18)°]. The cyclo-hexene ring of each fused ring system has a screw-boat conformation. In the crystal, C-H⋯π inter-actions assemble mol-ecules into a supra-molecular array in the ab plane.

| S-EPMC3393990 | biostudies-literature

(3S)-2-Benzyl-3-carb-oxy-1,2,3,4-tetra-hydro-isoquinolinium chloride monohydrate.

Project description:In the title compound, C(17)H(18)NO(2) (+)·Cl(-)·H(2)O, a precursor to novel asymmetric catalysts, the N-containing six-membered ring of the tetra-hydro-quinolinium unit assumes a half-boat conformation. In the crystal, inter-molecular O-H?O, O-H?Cl, N-H?Cl and C-H?O hydrogen bonds and C-H?? inter-actions link the mol-ecules into a three-dimensional network.

| S-EPMC3050278 | biostudies-literature

1-(2,4-Dinitro-phen-yl)-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazine.

Project description:In the title compound, C(14)H(14)N(4)O(4), the dihedral angle between the benzene rings is 10.42?(8)°. The nitro groups make dihedral angles of 5.3?(2) and 6.47?(15)° with their parent ring and are oriented at 11.2?(3)° with respect to each other. An intra-molecular N-H?O hydrogen bond completes an S(6) ring motif. In the crystal, mol-ecules are linked by C-H?O inter-actions, thus forming (010) chains in which R(2) (2)(13) ring motifs are present. There also exist aromatic ?-? stacking inter-actions [centroid-centroid separation = 3.7046?(9)?Å].

| S-EPMC3007257 | biostudies-literature

(2E)-2-(Thio-phen-2-yl-methyl-idene)-1,2,3,4-tetra-hydro-naphthalen-1-one.

Project description:In the title compound, C(15)H(12)OS, the cyclo-hexene ring has a twisted boat conformation with the C atom between the ketone and methyl-ene atom and this methyl-ene C atom lying 0.280?(3) and 0.760?(3)?Å, respectively, from the plane through the remaining four atoms (r.m.s. deviation = 0.004?Å). The dihedral angle between the benzene and thio-phene rings [21.64?(9)°] indicates an overall twist in the mol-ecule. The thio-phene S and ketone O atoms are anti, an orientation that allows the close approach of these atoms [3.3116?(17)?Å] in the crystal structure and which leads to the formation of helical supra-molecular chains along the c axis.

| S-EPMC3394074 | 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