Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: In the title compound, C(25)H(30)O(6), the two fused cyclo-hexa-none rings have envelope conformations, whereas the central pyran ring is roughly planar [mximum deviation = 0.045?(2)?Å]. The pyran and benzene rings are almost perpendicular to each other, making a dihedral angle of 86.32?(2)°. In the crystal, molecules are linked via pairs of O-H?O hydrogen bonds, forming inversion dimers.

SUBMITTER: Sughanya V

PROVIDER: S-EPMC3344018 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Sughanya V V Sureshbabu N N

Acta crystallographica. Section E, Structure reports online 20120314 Pt 4

In the title compound, C(25)H(30)O(6), the two fused cyclo-hexa-none rings have envelope conformations, whereas the central pyran ring is roughly planar [mximum deviation = 0.045 (2) Å]. The pyran and benzene rings are almost perpendicular to each other, making a dihedral angle of 86.32 (2)°. In the crystal, molecules are linked via pairs of O-H⋯O hydrogen bonds, forming inversion dimers. ...[more]

PMID: 22589927

Similar Datasets

(E)-9-(4-Fluoro-styr-yl)-3,3,6,6-tetra-methyl-3,4,5,6,7,9-hexa-hydro-2H-xanthene-1,8-dione.

Project description:In the title compound, C25H27FO3, each of the cyclo-hexenone rings adopts a half-chair conformation, whereas the six-membered pyran ring adopts a flattened boat conformation, with the O and methine C atoms deviating by 0.0769?(15) and 0.196?(2)?Å, respectively, from the plane of the other four atoms (r.m.s. deviation = 0.004?Å). The C=C double bond adopts an E conformation. The dihedral angle between the benzene and pyran (all atoms) rings is 89.94?(10)°. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into chains running parallel to the b axis.

| S-EPMC3685118 | biostudies-literature

9-(2,4-Di-fluoro-phen-yl)-3,3,6,6-tetra-methyl-3,4,5,6,7,9-hexa-hydro-2H-xanthene-1,8-dione.

Project description:In the title compound, C23H24F2O3, the central pyran ring has a flat-boat conformation, whereas the two fused cyclo-hexenone rings adopt envelope conformations, with the C atom bearing the dimethyl substituent being the flap atom in each case. The pyran ring mean plane and the di-fluoro-phenyl ring are almost normal to each other, making a dihedral angle of 87.55 (4)°. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif. The F atom at position 2 on the di-fluoro-phenyl ring is disordered over the 2- and 6-positions, and has a refined occupancy ratio of 0.932 (3):0.068 (3).

| S-EPMC3998450 | biostudies-literature

(E)-3,3,6,6-Tetra-methyl-9-(2-nitro-styr-yl)-3,4,5,6,7,9-hexa-hydro-1H-xanthene-1,8(2H)-dione.

Project description:In the title compound, C(25)H(27)NO(5), each of the cyclo-hexenone rings adopts a half-chair conformation, whereas the six-membered pyran ring adopts a flattened boat conformation, with the O and methine C atoms deviating from the plane of the other four atoms. In the crystal, weak C-H?O hydrogen bonds link mol-ecules into chains parallel to the c axis.

| S-EPMC3379499 | biostudies-literature

(E)-9-(4-Chloro-styr-yl)-3,4,5,6,7,9-hexa-hydro-2H-xanthene-1,8-dione.

Project description:In the title compound, C(21)H(19)ClO(3), the two cyclo-hexenone rings adopt half-chair conformations, whereas the pyran ring adopts a boat conformation. The 4-chloro-phenyl ring is almost perpendicular to the plane through the four C atoms of the pyran ring [dihedral angle = 87.97?(6)°]. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into a chain parallel to the a-axis.

| S-EPMC3275246 | biostudies-literature

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

Project description:In the title compound, C(23)H(24)N(2)O(7), the central 4H-pyran ring adopts a flattened boat conformation, whereas both cyclo-hexenone rings adopt envelope conformations, the C atom bearing the dimethyl substituent being the flap atom in each case. The mean and maximum deviation of the pyran ring are 0.0379?(4) and 0.0605?(3)?Å. The mean plane of the pyran ring and the dinitro-benzene ring make a dihedral angle of 85.88?(2)°.

| S-EPMC3569808 | biostudies-other

9-[(E)-2-(2-Meth-oxy-phen-yl)ethen-yl]-3,4,5,6,7,9-hexa-hydro-2H-xanthene-1,8-dione.

Project description:In the title compound, C(22)H(22)O(4), the two cyclo-hexenone rings adopt half-chair conformations, whereas the six-membered pyran ring adopts a flattened boat conformation, with the O and methine C atoms deviating from the plane of the other four atoms by 0.142?(2) and 0.287?(2)Å, respectively. In the crystal, weak C-H?O hydrogen bonds link mol-ecules into chains running parallel to the a axis.

| S-EPMC3275209 | biostudies-literature

9-(3,4-Dimeth-oxy-phen-yl)-3,4,5,6,7,9-hexa-hydroxanthene-1,8(2H)-dione.

Project description:In the title compound, C(21)H(22)O(5), the mean planes of the pyran and dimeth-oxy-phenyl rings are nearly perpendicular to one another, with the dihedral angle between them being 88.21?(8)°. The pyran ring adopts a boat conformation whereas the two fused cyclo-hexane rings adopt envelope conformations. In the crystal, mol-ecules are linked into a three-dimensional network by inter-molecular C-H?O hydrogen bonds.

| S-EPMC3120437 | biostudies-literature

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

Project description:The asymmetric unit of the title xanthene compound, C(25)H(30)O(5), contains two mol-ecules in which the pyran ring and the dimeth-oxy-phenyl ring are nearly perpendicular to one another [dihedral angles = 86.81?(8) and 84.45?(9)°]. One of the meth-oxy groups in one mol-ecule is twisted away from the phenyl ring [C-O-C-C torsion angle = -103.40?(16)°]. The pyran ring adopts a boat conformation whereas the two fused cyclo-hexane rings adopt envelope conformations in both mol-ecules. In the crystal, mol-ecules are linked into a three-dimensional network by C-H?O hydrogen bonds.

| S-EPMC3152024 | biostudies-literature

3,3,6,6-Tetra-methyl-9-phenyl-3,4,5,6-tetra-hydro-9H-xanthene-1,8(2H,7H)-dione.

Project description:In the title compound, C(23)H(26)O(3), the three six-membered rings of the xanthene system are non-planar, having total puckering amplitudes, Q(T), of 0.443 (2), 0.202 (2) and 0.449 (2) Å. The central ring adopts a boat conformation and the outer rings adopt sofa conformations. The crystal structure is stabilized by van der Waals inter-actions.

| S-EPMC2969019 | 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

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