Browse
Submit Data
Databases
API
Help

Dataset Information

2 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5,6,7,5'-Tetra-meth-oxy-3',4'-methyl-ene-dioxy-flavone monohydrate.

ABSTRACT: THE TITLE COMPOUND [SYSTEMATIC NAME: 5,6,7-trimeth-oxy-2-(7-meth-oxy-1,3-dihydro-2-benzofuran-5-yl)-4H-chromen-4-one monohydrate], C(20)H(18)O(8)·H(2)O, was isolated from the popular Chinese medicinal plant Entada phaseoloides. In the crystal, inversion-related mol-ecules are joined by pairs of weak C-H?O hydrogen bonds. The dimers are further inter-connected by a bridging water mol-ecule via weak C-H?O(water) and pairs of (O-H)(water)?O hydrogen bonds into a linear tape running parallel to the b axis.

SUBMITTER: Li HJ

PROVIDER: S-EPMC3344517 | biostudies-other | 2012 May

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

5,6,7,5'-Tetra-meth-oxy-3',4'-methyl-ene-dioxy-flavone monohydrate.

Li Hou-Jin HJ Zhou Da-Lang DL Xu Ting-Juan TJ Lam Chi-Keung CK Lan Wen-Jian WJ

Acta crystallographica. Section E, Structure reports online 20120413 Pt 5

THE TITLE COMPOUND [SYSTEMATIC NAME: 5,6,7-trimeth-oxy-2-(7-meth-oxy-1,3-dihydro-2-benzofuran-5-yl)-4H-chromen-4-one monohydrate], C(20)H(18)O(8)·H(2)O, was isolated from the popular Chinese medicinal plant Entada phaseoloides. In the crystal, inversion-related mol-ecules are joined by pairs of weak C-H⋯O hydrogen bonds. The dimers are further inter-connected by a bridging water mol-ecule via weak C-H⋯O(water) and pairs of (O-H)(water)⋯O hydrogen bonds into a linear tape running parallel to the ...[more]

PMID: 22590279

Similar Datasets

5-Hy-droxy-3,4',6,7-tetra-meth-oxy-flavone.

Project description:The title compound, C(19)H(18)O(7) [systematic name 5-hy-droxy-3,6,7-tri-meth--oxy-2-(4-meth-oxy-phen-yl)-4H-1-benzopyran-4-one], is a flavonoid which was isolated from the traditional Chinese medicine Laggera alata. The benzene ring of the benzopyran-one unit forms dihedral angles of 1.72?(3) and 37.39?(5)° with the pyran ring and the substituent benzene ring, respectively. The mol-ecular conformation is stabilized by an intra-molecular phenol O-H?O(ketone) hydrogen bond.

| S-EPMC3201397 | biostudies-literature

3,3,3',3'-Tetra-methyl-6,6'-bis-[(pyridin-4-yl)meth-oxy]-1,1'-spiro-biindane -monohydrate.

Project description:The asymmetric unit in the title compound, C(33)H(34)N(2)O(2)·H(2)O, consists of a V-shaped mol-ecule and a water mol-ecule to which it is hydrogen bonded. The angle between the mean planes of the two spiro-connected indane groups is 77.06?(5)°. The two five-membered rings of the indane groups have envelope conformations with the methyl-ene atoms adjacent to the spiro C atom forming the flaps. They have deviations from the mean plane of the other four atoms in the rings of 0.374?(4) and 0.362?(4)?Å. In the crystal, molecules are linked to form inversion dimers via O-H?N hydrogen bonds involving the pyridine N atoms and the solvent water mol-ecule. The dimers are linked into a chain along the b axis by ?-? stacking inter-actions between a pyridine ring and its centrosymmetrically related ring in an adjacent dimer. The centroid-centroid distance between the planes is 3.7756?(17)?Å, the perpendicular distance is 3.4478?(11)?Å and the offset is 1.539?Å.

| S-EPMC3379348 | biostudies-literature

2-Hydr-oxy-1,6,7,8-tetra-meth-oxy-3-methyl-anthraquinone.

Project description:The title compound, C(19)H(18)O(7), also known as chrysoobtusin, was isolated from Cassia tora L. (Leguminosae). The anthraquinone ring system is almost planar, the dihedral angle between the two benzene rings being 4.27?(4)°. The structure is stabilized by intra- and inter-molecular O-H?O and C-H?O hydrogen bonds, and by weak ?-? stacking inter-actions along the b axis, with a centroid-centroid distance between related benzene rings of 3.800?(4)?Å.

| S-EPMC2960471 | biostudies-literature

4-Hydr-oxy-2,2,6,6-tetra-methyl-piperidinium hydrogensulfate monohydrate.

Project description:In the title compound, C(9)H(20)NO(+)·HO(4)S(-)·H(2)O, the piperi-dinium ring adopts a chair conformation. Inter-molecular O-H?O and N-H?O hydrogen bonds form an extensive three-dimensional network, which consolidates the crystal structure.

| S-EPMC2960323 | biostudies-literature

(2-Meth-oxy-benz-yl)(2-meth-oxy-benzyl-idene)aza-nium (2-meth-oxy-phen-yl)methanaminium tetra-chloridozincate(II) monohydrate.

Project description:The title compound, (C(8)H(12)NO)(C(16)H(18)NO(2))[ZnCl(4)]·H(2)O, was obtained as a by-product of the Zn(2+) and HCl catalyzed condensation of (2-meth-oxy-phen-yl)methanamine in water. Both cations feature an intra-molecular N-H?O hydrogen bond. In the crystal, the components are linked by an extensive three-dimensional network of N-H?O, O-H?Cl and N-H?Cl hydrogen bonds (three of them bifurcated). Weak C-H?O intera-ctions also occur.

| S-EPMC3006710 | biostudies-literature

Crystal structures and Hirshfeld surface analyses of 4,4'-{[1,3-phenyl-enebis(methyl-ene)]bis-(-oxy)}bis-(3-meth-oxy-benzaldehyde) and 4,4'-{[(1,4-phenyl-ene-bis(methyl-ene)]bis-(-oxy)}bis-(3-meth-oxy-benzalde-hyde).

Project description:The title compounds, C24H22O6 (I) and C24H22O6 (II), each crystallize with half a mol-ecule in the asymmetric unit. The whole mol-ecule of compound (I) is generated by twofold rotation symmetry, the twofold axis bis-ecting the central benzene ring. The whole mol-ecule of compound (II) is generated by inversion symmetry, the central benzene ring being located on an inversion center. In (I), the outer benzene rings are inclined to each other by 59.96 (10)° and by 36.74 (9)° to the central benzene ring. The corresponding dihedral angles in (II) are 0.0 and 89.87 (12)°. In the crystal of (I), mol-ecules are linked by C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming ribbons propagating along the [10] direction. In the crystal of (II), mol-ecules are linked by C-H⋯O hydrogen bonds, forming a supra-molecular framework. The Hirshfeld surface analyses indicate that for both compounds the H⋯H contacts are the most significant, followed by O⋯H/H⋯O and C⋯H/H⋯C contacts.

| S-EPMC6658956 | biostudies-literature

3-Meth-oxy-4-methyl-1H-1,2,4-triazol-5(4H)-one monohydrate.

Project description:In the title hydrate, C(4)H(7)N(3)O(2)·H(2)O, all the non-H atoms lie on a crystallographic mirror plane. The H atoms of both methyl groups are disordered over two sets of sites. In the crystal, N-H?O(w) and O(w)-H?O(k) (w = water and k = ketone) hydrogen bonds link the components into (010) sheets.

| S-EPMC3379480 | biostudies-literature

5,6-Dihy-droxy-7,8-di-meth-oxy-flavone.

Project description:The title compound (systematic name5,6-dihy-droxy-7,8-dimeth-oxy-2-phenyl-chromen-4-one), C17H14O6, is a flavone that was isolated from the petroleum ether-soluble fraction of the rare traditional Chinese medicinal herb Saussurea involucrata. The flavone mol-ecule is almost planar, with a dihedral angle between the planes of the benzo-pyran-4-one group and the attached phenyl group of 1.89?(6)°. The 5-hy-droxy group forms a strong intra-molecular hydrogen bond with the carbonyl group, resulting in a six-membered hydrogen-bonded ring. The 6-hy-droxy group also forms an intra-molecular O-H?O contact. In the crystal, the molecules are linked by O-H?O and C-H?O hydrogen bonds and ?-? inter-actions [3.37?(2)-3.39?(2)?Å], which build up a three-dimensional network.

| S-EPMC3770373 | biostudies-literature

(Meth-oxy-methyl-idene)di-methyl-aza-nium tetra-phenyl-borate aceto-nitrile monosolvate.

Project description:In the cation of the title salt, C4H10NO(+)·C24H20B(-)·C2H3N, the C-N bond lengths are 1.2864?(16), 1.4651?(17) and 1.4686?(16)?Å, indicating double- and single-bond character, respectively. The C-O bond length of 1.2978?(15)?Å shows double-bond character, pointing towards charge delocalization within the NCO plane of the iminium ion. C-H?? inter-actions are present between the methine H atom and two of the phenyl rings of the tetra-phenyl-borate ion. The latter forms an aromatic pocket in which the cation is embedded. The iminium ion is further connected through a C-H?N hydrogen bond to the aceto-nitrile mol-ecule. This leads to the formation of a two-dimensional supramolecular pattern along the bc plane.

| S-EPMC3998454 | biostudies-literature

1-Methyl-2-[(E)-2,4,5-trimeth-oxy-styr-yl]pyridinium 4-meth-oxy-benzene-sulfonate monohydrate.

Project description:In the title compound, C(17)H(20)NO(3) (+)·C(7)H(7)O(4)S(-)·H(2)O, the cation exists in an E configuration with respect to the C=C bond and is twisted with a dihedral angle of 17.81?(8)° between the pyridinium and benzene rings. The benzene ring of the anion is almost parallel to the pyridinium ring [dihedral angle = 3.45?(9)°], whereas it is inclined to the benzene ring of the cation [dihedral angle = 17.62?(8)°]. The crystal structure is stabilized by O-H?O hydrogen bonds and weak C-H?O inter-actions which link the cations, anions and water mol-ecules into chains along the a axis. ?-? inter-actions with centroid-centroid distances of 3.7751?(9) and 3.7920?(11)?Å are also observed.

| S-EPMC3100012 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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