Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,5-Dihydr-oxy-2-methyl-4H-pyran-4-one.

ABSTRACT: In the title compound, C(6)H(6)O(4), inter- and intra-molecular hydrogen bonds are observed which help to establish the crystal structure. There are weak ?-? interactions between pyran rings separated by 3.5692?(9)?Å.

SUBMITTER: Dong CM

PROVIDER: S-EPMC2961595 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,5-Dihydr-oxy-2-methyl-4H-pyran-4-one.

Dong Cheng-Ming CM Pu Shou-Cheng SC Gao Wen-Yuan WY

Acta crystallographica. Section E, Structure reports online 20080510 Pt 6

In the title compound, C(6)H(6)O(4), inter- and intra-molecular hydrogen bonds are observed which help to establish the crystal structure. There are weak π-π interactions between pyran rings separated by 3.5692 (9) Å. ...[more]

PMID: 21202556

Similar Datasets

5-Hydr-oxy-2-methyl-4H-pyran-4-one.

Project description:The title compound, C(6)H(6)O(3), is a member of the pyrone family. The mol-ecules are planar (r.m.s. deviation of the asymmetric unit is 0.0248?Å, whereas that of the dimer is 0.0360?Å) and they are dimerized due to inter-molecular O-H?O hydrogen bonds. The dimers are connected to each other through hydrogen bonds involving the CH(3) group and the hydr-oxy O atom. There are ?-? inter-actions between the centroids of the pyrone rings at a distance of 3.8552?(13)?Å. A C-H?? inter-action also exists between the carbonyl group and the centroid CgA of the pyrone ring, with O?CgA = 3.65?(1)?Å and C?CgA = 4.363?(2)?Å.

| S-EPMC2968215 | biostudies-literature

3,5-Dihydr-oxy-N'-[(2-hydr-oxy-1-naph-thyl)methyl-ene]benzohydrazide.

Project description:In the title compound, C(18)H(14)N(2)O(4), the dihedral angle between the benzene ring and the naphthyl ring system is 10.1 (2)°. The mol-ecule is nearly planar, with a mean deviation from the plane of 0.141 (2) Å for 24 non-H atoms. An intra-molecular O-H⋯N hydrogen bond forms a pseudo-6-membered ring and the mol-ecules are linked into sheets by inter-molecular N-H⋯O and O-H⋯O hydrogen bonds.

| S-EPMC2915176 | biostudies-literature

6,8-Dihydr-oxy-3-methyl-isocoumarin.

Project description:The title compound, C(10)H(8)O(4), was isolated from the fermentation culture of the endophytic fungus Cephalo-sporium sp. In the crystal structure, mol-ecules are connected into a one-dimensional chain along [101] by inter-molecular O-H⋯O hydrogen bonds involving the hydroxyl and carbonyl functionalities. The chains are linked by non-classical C-H⋯O inter-actions, forming extended two-dimensional layers approximately parallel to (11).

| S-EPMC2968904 | biostudies-literature

Methyl 5,7-dihydr-oxy-2,2,9-trimethyl-6,11-dioxo-6,11-dihydro-2H-anthra[2,3-b]pyran-8-carboxyl-ate.

Project description:The title compound, C(22)H(18)O(7), also known as laurentiquinone B, is a new anthraquinone which was isolated from Vismia laurentii, a Cameroonian medicinal plant. The asymmetric unit contains two independent mol-ecules. Each of them contains four fused rings, three of which are coplanar and typical of anthracene, while the heterocyclic rings adopt envelope conformations. Intra-molecular O-H⋯O hydrogen bonds result in the formation of two planar rings, which are also almost coplanar with the adjacent rings. In the crystal structure, inter-molecular O-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules and a π-π contact is also present [centroid-centroid distance = 3.967 (3) Å].

| S-EPMC2960081 | biostudies-literature

9,10-Dihydr-oxy-4,4-dimethyl-5,8-dihydro-anthracen-1(4H)-one.

Project description:In the title mol-ecule, C(16)H(16)O(3), the ring system is planar and an intramolecular hydrogen bond is present. The mol-ecular packing is dominated by an inter-molecular hydrogen bond and by ?-stacking inter-actions [inter-planar separation 3.8012?Å].

| S-EPMC2961891 | biostudies-other

Hexaaqua-(5,7-dihydr-oxy-4-oxo-2-phenyl-4H-chromene-8-sulfonato)calcium(II) 5,7-dihydr-oxy-4-oxo-2-phenyl-4H-chromene-8-sulfonate trihydrate.

Project description:In the title compound, [Ca(C(15)H(9)O(7)S)(H(2)O)(6)](C(15)H(9)O(7)S)·3H(2)O, the Ca centre has a distorted deca-hedral geometry, coordinated by six O atoms from water mol-ecules and one sulfonate O atom. The crystal structure is stabilized by aromatic π-π inter-actions, with centroid-centroid distances of 3.765 (5) and 3.896 (5) Å between the phenyl ring and the benzene ring of the chromene unit of neighbouring mol-ecules. In addition, the stacked mol-ecules exhibit inter- and intra-molecular O-H⋯O hydrogen bonds, including the uncoordinated water mol-ecules.

| S-EPMC2959999 | biostudies-literature

3,5-Dihydr-oxy-N'-(2-hydroxy-benzyl-idene)benzohydrazide monohydrate.

Project description:The title potential anti-bacterial compound, C(14)H(12)N(2)O(4)·H(2)O, is a Schiff base which has an intra-molecular O-H⋯N hydrogen bond and crystallizes with one uncoordinated water mol-ecule, which links three symmetry-related mol-ecules through two O-H⋯O and one N-H⋯O hydrogen bond. In the crystal structure, further inter-molecular O-H⋯O hydrogen bonds link symmetry-related mol-ecules, forming layers parallel to the bc plane.

| S-EPMC2915379 | biostudies-literature

2-(4-Methyl-phen-yl)-7-(2-methyl-prop-oxy)-4H-chromen-4-one-6-chloro-2-(4-methyl-phen-yl)-7-(2-methyl-prop-oxy)-4H-chromen-4-one (19/1).

Project description:The title co-crystal, 0.95C(20)H(20)O(3)·0.05C(20)H(19)ClO(3), arises as the chloride carried over during the synthesis shares a position with an aromatic H atom; the partial occupancies are 0.947 (2) and 0.053 (2) for H and Cl, respectively. The mol-ecular structure is stabilized by intra-molecular C-H⋯O contacts, forming pseudo five- and six-membered rings with S(5) and S(6) graph-set motifs, respectively. The crystal structure features π-π stacking inter-actions between the centroids of the central fused ring systems [centroid-centroid distance = 3.501 (2) Å].

| S-EPMC3415021 | biostudies-literature

4-(4-Meth-oxy-phen-yl)-6-methyl-amino-5-nitro-2-phenyl-4H-pyran-3-carbonitrile.

Project description:In the title compound, C20H17N3O4, the central pyran ring adopts a boat conformation with the O atom and diagonally opposite C atoms displaced by 0.1171?(1) and 0.1791?(1)?Å, respectively, from the mean plane defined by the other four atoms. The coplanar atoms of the pyran ring and the meth-oxy-benzene ring are nearly perpendicular, as evidenced by the dihedral angle 87.01?(1)°. The amine H atom forms an intra-molecular N-H?O(nitro) hydrogen bond. In the crystal, mol-ecules are linked into dimeric aggregates by N-H?O(nitro) hydrogen bonds, generating an R2(2)(12) graph-set motif.

| S-EPMC3588539 | 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

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