Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

7,7-Dimethyl-3,3,4a-tris-(3-methyl-but-2-en-yl)-4a,5,6,7-tetra-hydro-2H-chromene-2,4(3H)-dione.

ABSTRACT: The title compound, C(26)H(38)O(3), was prepared by an intra-molecular Claisen-like cyclization of ethyl 2-acet-oxy-4,4-dimethyl-1-(3-methyl-but-2-en-yl)cyclo-hex-2-enecarboxyl-ate followed by dialkyl-ation. One of the methyl groups is disordered over two sets of sites in a 0.67:0.33 ratio.

SUBMITTER: Mows K

PROVIDER: S-EPMC2977115 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

7,7-Dimethyl-3,3,4a-tris-(3-methyl-but-2-en-yl)-4a,5,6,7-tetra-hydro-2H-chromene-2,4(3H)-dione.

Möws Katrin K Schürmann Markus M Preut Hans H Plietker Bernd B

Acta crystallographica. Section E, Structure reports online 20090704 Pt 8

The title compound, C(26)H(38)O(3), was prepared by an intra-molecular Claisen-like cyclization of ethyl 2-acet-oxy-4,4-dimethyl-1-(3-methyl-but-2-en-yl)cyclo-hex-2-enecarboxyl-ate followed by dialkyl-ation. One of the methyl groups is disordered over two sets of sites in a 0.67:0.33 ratio. ...[more]

PMID: 21583462

Similar Datasets

3,4-Di-hydro-1H-benzo[c]chromene-1,6(2H)-dione.

Project description:In the title compound, C13H10O3, the pyran-one and benzene rings are almost coplanar, making a dihedral angle of 1.9?(1)°. The cyclo-hexenone ring adopts an envelope conformation, with a methyl-ene C atom located at the flap and displaced by 0.639?(3)?Å from the mean plane of the other five atoms. In the crystal, pairs of weak C-H?? inter-actions occur between inversion-related mol-ecules.

| S-EPMC3648281 | biostudies-literature

4a-Hy-droxy-9-(2-meth-oxy-phen-yl)-4,4a,5,6,7,8,9,9a-octa-hydro-3H-xanthene-1,8(2H)-dione.

Project description:In the title compound, C(20)H(22)O(5), an S(6) ring motif is formed by an intra-molecular C-H?O hydrogen bond, which contributes to the stabilization of the mol-ecule. In the xanthene system, the cyclo-hexane ring adopts a chair conformation, the cyclo-hexene ring adopts a half-boat conformation and the tetra-hydro-pyran ring adopts a half-chair conformation. The mean plane of the four essentially planar atoms of the tetra-hydro-pyran ring [r.m.s deviation = 0.092?(1)?Å] forms a dihedral angle of 64.13?(6)° with the mean plane of the meth-oxy-phenyl group. In the crystal, inter-molecular O-H?O and weak C-H?O hydrogen bonds link mol-ecules into chains along the a axis, which are further stabilized by C-H?? inter-actions.

| S-EPMC3050262 | biostudies-literature

9-(2,3-Dichloro-phen-yl)-4a-hydr-oxy-3,3,6,6-tetra-methyl-4,4a,5,6,9,9a-hexa-hydro-3H-xanthene-1,8(2H,7H)-dione.

Project description:Mol-ecules of the title compound, C(23)H(26)Cl(2)O(4), are linked by hydrogen bonds between the hydroxyl O atom and the carbonyl O atom of a neighboring mol-ecule. The central hydropyran and fused cyclohexanone rings adopt half-chair conformations, while the fused hydroxycyclohexanone ring adopts a chair conformation.

| S-EPMC2960184 | biostudies-literature

5-Ethyl-4a-meth-oxy-1,3-dimethyl-4a,5-dihydro-benzo[g]pteridine-2,4(1H,3H)dione.

Project description:The title compound, C(15)H(18)N(4)O(3), was formed by the reaction of methanol with 5-ethyl-1,3-dimethyl-alloxazinium perchlorate. Its structure mimics those of possible flavin inter-mediates in flavoenzymes. The heterocyclic rings are substituted with methyl, ethyl and meth-oxy groups. The central tricyclic skeleton is bent due to the presence of an sp(3) C atom. There are weak inter-molecular C-H?O inter-actions in the structure, forming a three-dimensional network.

| S-EPMC2969355 | biostudies-literature

Quinazoline-2,4(1H,3H)-dione.

Project description:In the title compound, C(8)H(6)N(2)O(2), inter-molecular N-H?O hydrogen bonds involving the amine and carbonyl groups create centrosymmetric dimers between adjacent nearly coplanar mol-ecules. These dimers are further connected by weak N-H?O hydrogen bonds, forming a two-dimensional network. Mol-ecules are packed in the crystal structure with adjacent benzene and pyrimidine rings approximately coplanar; the centroid-centroid separation is 3.863?Å and the dihedral angle between the mean planes is 0.64°, indicating the presence of weak inter-molecular face-to-face ?-? stacking inter-actions.

| S-EPMC2960707 | biostudies-literature

9-(4-Chloro-phen-yl)-4a-hy-droxy-4,4a,5,6,9,9a-hexa-hydro-3H-xanthene-1,8(2H,7H)-dione.

Project description:In the title compound, C(19)H(19)ClO(4), the central fused ring and the attached cyclo-hexene ring adopt envelope conformations, while the cyclo-hexane ring adopts a chair conformation. The crystal packing is stabilized by O-H?O hydrogen bonds, which link the mol-ecules into a chain along the b axis. Weak C-H?O bonds also occur.

| S-EPMC3200887 | biostudies-other

9-(2-Chloro-phen-yl)-4a-hy-droxy-3,4,4a,5,6,7,9,9a-octa-hydro-2H-xanthene-1,8-dione.

Project description:In the title compound, C19H19ClO4, the di-hydro-pyran ring and the cyclo-hexane ring adopt a half-chair conformation and a chair conformation, respectively. The cyclo-hexene ring has an envelope conformation with the central CH2 C atom as the flap. This atom is disordered over two positions [site-occupancy ratio = 0.744 (12):0.256 (12)] above and below the mean plane formed by the other five atoms. In the crystal, O-H⋯O hydrogen bonds between hy-droxy and carbonyl groups link mol-ecules into chains propagating along [001].

| S-EPMC3998631 | biostudies-literature

7,7-Dimethyl-4a-(3-methyl-2-buten-yl)-2-oxo-4a,5,6,7-tetra-hydro-2H-chromen-4-yl benzoate.

Project description:An intra-molecular Claisen-like cyclization of ethyl 2-acet-oxy-4,4-dimethyl-1-(3-methyl-but-2-en-yl)cyclo-hex-2-enecarboxylate followed by dialkyl-ation yielded the bicyclic title compound, C(23)H(26)O(4). In both of the fused six-membered rings exist fragments of four atoms which are planar, whereas the remaining two atoms deviate by up to 0.682?(3)?Å on one side of the plane of the ring containing an O atom and by up to 0.415?(3)?Å on opposite sides of the other ring. The dihedral anglebetween the planar fragments of the six-membered rings is 41.76?(10)°

| S-EPMC2970087 | biostudies-other

3,8-Dimethyl-quinazoline-2,4(1H,3H)-dione.

Project description:In the title compound, C(10)H(10)N(2)O(2), all non-H atoms are approximately co-planar with an r.m.s. deviation of 0.016?Å. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?O hydrogen bonds. Chains along [010] are buiilt up by ?-? inter-actions [centroid-centroid distance = 3.602?(1)?Å] between the benzene and piperazine rings of adjacent mol-ecules.

| S-EPMC3212315 | biostudies-literature

4-Methyl-2H-1,3-oxazine-2,6(3H)-dione.

Project description:In the title compound, C(5)H(5)NO(3), the planar (maximum deviation = 0.075?Å for the ring O atom) mol-ecules form N-H?O hydrogen bonds in a zigzag chain (C-O?N bond angle ? 140°) between glide-related mol-ecules.

| S-EPMC2970426 | 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