Browse
Submit Data
Databases
API
Help

Dataset Information

7 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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].

SUBMITTER: Liu QL

PROVIDER: S-EPMC3998631 | biostudies-other | 2014 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Liu Qiu-Ling QL Wu Xin-Yan XY Gao Feng F Bao Dan D Wang Fang-Ming FM

Acta crystallographica. Section E, Structure reports online 20140315 Pt 4

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 cha ...[more]

PMID: 24826146

Similar Datasets

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

Project description:In the title compound, C(23)H(26)O(4), the two cyclo-hexene rings adopt envelope conformations whereas the pyran ring adopts a boat conformation. In the crystal, pairs of inter-molecular O-H?O hydrogen bonds link the mol-ecules into inversion dimers.

| S-EPMC3212272 | biostudies-literature

10a-Hy-droxy-9-(4-meth-oxy-phen-yl)-3,4,5,6,7,8a,9,10a-octa-hydro-1H-xanthene-1,8(2H)-dione.

Project description:In the title compound, C(20)H(22)O(5), the tetra-hydro-pyran, cyclo-hexene and cyclo-hexane rings of the xanthene ring system adopt half-chair, half-boat and chair conformations, respectively. The mean plane of the four roughly planar atoms of the tetra-hydro-pyran ring (r.m.s. deviation = 0.111?Å) forms a dihedral angle of 82.91?(4)° with the meth-oxy-benzene group. In the crystal, mol-ecules are linked via O-H?O and C-H?O hydrogen bonds into sheets lying parallel to the ac plane. The crystal is further consolidated by weak C-H?? inter-actions.

| S-EPMC3414299 | biostudies-other

(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-(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.

Project description: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.

| S-EPMC3344018 | biostudies-literature

4a-Hy-droxy-3,3,6,6-tetra-methyl-9-[6-(3,3,6,6-tetra-methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa-hydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,4a,5,6,7,8,9,9a-deca-hydro-1H-xanthene-1,8-dione ethanol hemisolvate hemihydrate.

Project description:The pyridine ring in the title compound, C(39)H(47)NO(7)·0.5C(2)H(5)OH·0.5 H(2)O, is connected to one 3,3,6,6-tetra-methyl-1,8-dioxoxanthenyl and one 4a-hy-droxy-3,3,6,6-tetra-methyl-1,8-dioxodeca-hydroxanthenyl substituent in the 2- and 6-positions of the ring. In the former substituent, the six-membered xanthenyl ring adopts a flattened envelope conformation (with the methine C atom as the flap) while in the latter, the six-membered xanthenyl ring adopts a twisted envelope conformation (with the C atom bearing the hy-droxy group representing the flap). The hy-droxy H atom forms an intra-molecular hydrogen bond to the pyridyl N atom. An ethanol solvent mol-ecule is disordered with respect to a water mol-ecule in a 1:1 ratio. The water mol-ecule itself is disordered over two positions of equal occupancy.

| S-EPMC3099750 | biostudies-literature

Crystal structure of 10a-hy-droxy-9-(3-nitro-phen-yl)-3,6-diphenyl-3,4,5,6,7,8a,9,10a-octa-hydro-1H-xanthene-1,8(2H)-dione.

Project description:In the octa-hydroxanthenedione unit of the title compound, C31H27NO6, the central di-hydro-pyran ring shows an envelope conformation, while the bilateral cyclo-hexene and cyclo-hexane rings adopt a half-boat conformation and a chair conformation, respectively. The nitro-benzene ring is twisted with respect to the two benzene rings, making dihedral angles of 63.1?(1) and 63.0?(1)°. In the crystal, O-H?O hydrogen bonds link the mol-ecules into supra-molecular chains propagating along the a-axis direction.

| S-EPMC4719825 | biostudies-other

9-(3-Bromo-5-chloro-2-hy-droxy-phen-yl)-10-(2-hy-droxy-eth-yl)-3,6-diphenyl-3,4,9,10-tetra-hydro-acridine-1,8(2H,5H)-dione.

Project description:In the title compound, C33H27BrClNO4, the di-hydro-pyridine ring adopts a flattened boat conformation. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond, with an S(8) ring motif. In the crystal, O-H?O, C-H?O and C-H?Cl hydrogen bonds, and C-H?? inter-actions link the mol-ecules, forming a three-dimensional network. In the acridinedione ring system, the two ring C atoms at the 2- and 3-positions, and the C atom at the 6-position and the atoms of the phenyl ring attached to the C atom at the 6-position are disordered over two sets of sites with occupancy ratios of 0.783?(5):0.217?(5) and 0.526?(18):0.474?(18), respectively.

| S-EPMC4051074 | biostudies-literature

3,3,6,6,9,9-Hexamethyl-2,3,4,5,6,7,8,9-octa-hydro-1H-xanthene-1,8-dione.

Project description:The title compound, C(19)H(26)O(3), was synthesized directly from the condensation of 5,5-dimethyl-cyclo-hexane-1,3-dione with malononitrile catalysed by palladium chloride: there are two molecules in the asymmetric unit.

| S-EPMC2968391 | biostudies-other

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