Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-4-(2-Chloro-1-hy-droxy-2,6,6-tri-methyl-cyclo-hex-yl)but-3-en-2-one.

ABSTRACT: In the title mol-ecule, C13H21ClO2, there is an intra-molecular C-H?Cl hydrogen bond. The conformation about the C=C bond is E and the six-membered ring has a chair conformation. In the crystal, mol-ecules are linked by pairs of O-H?O hydrogen bonds, forming inversion dimers, which are consolidated by C-H?O hydrogen bonds. The dimers are linked via C-H.·O hydrogen bonds, forming chains along [100].

SUBMITTER: Liu S

PROVIDER: S-EPMC3589057 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-4-(2-Chloro-1-hy-droxy-2,6,6-tri-methyl-cyclo-hex-yl)but-3-en-2-one.

Liu Shan S Yang Xiao-Yan XY Zhang Yu-Ling YL

Acta crystallographica. Section E, Structure reports online 20121130 Pt 12

In the title mol-ecule, C13H21ClO2, there is an intra-molecular C-H⋯Cl hydrogen bond. The conformation about the C=C bond is E and the six-membered ring has a chair conformation. In the crystal, mol-ecules are linked by pairs of O-H⋯O hydrogen bonds, forming inversion dimers, which are consolidated by C-H⋯O hydrogen bonds. The dimers are linked via C-H.·O hydrogen bonds, forming chains along [100]. ...[more]

PMID: 23476293

Similar Datasets

3-Hy-droxy-2-[(4-hy-droxy-3,5-dimeth-oxy-phen-yl)(2-hy-droxy-4,4-dimethyl-6-oxo-cyclo-hex-1-en-1-yl)meth-yl]-5,5-dimethyl-cyclo-hex-2-en-1-one.

Project description:In the title compound, C(25)H(32)O(7), the 3-hy-droxy-5,5-dimethyl-cyclo-hex-2-enone rings adopt slightly distorted envelope conformations with the two planes at the base of the envelope forming dihedral angles of 57.6 (4) and 53.9 (9)° with the benzene ring. There is an intra-molecular hy-droxy-ketone O-H⋯O inter-action between the two substituted cyclo-hexane rings as well as a short intra-molecular phenol-meth-oxy O-H⋯O inter-action.

| S-EPMC3051563 | biostudies-literature

2,2'-[(3-Bromo-4-hy-droxy-5-meth-oxy-phen-yl)methyl-idene]bis-(3-hy-droxy-5,5-dimethyl-cyclo-hex-2-en-1-one).

Project description:In the title compound, C(24)H(29)BrO(6), the dihedral angle between the cyclo-hexenone mean planes is 57.63?(2)° while the dihedral angles between the benzene ring and the cyclo-hexenone mean planes are 58.42?(2) and 69.08?(3)°. The two cyclo-hexenone rings both show an envelope conformation, with the C atom bearing two methyl groups as the flap atom in each ring. Two intra-molecular O-H?O hydrogen bonds occur. In the crystal, molecules are linked via pairs of O-H?O hydrogen bonds, forming inversion dimers.

| S-EPMC3470230 | biostudies-literature

3-(4-Chloro-benzene-sulfonamido)-5-methyl-cyclo-hex-2-en-1-one.

Project description:For the title compound, C(13)H(14)ClNO(3)S, geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange-correlation functional, B3LYP methods. The dihedral angle between the benzene ring and the conjugated part of the cyclo-hexene ring is 87.47 (5)°. The cyclo-hexene ring and its substituents are disordered over two conformations, with occupancies of 0.786 (3) and 0.214 (3). In the crystal, mol-ecules are linked into chains in the c-axis direction by inter-molecular N-H⋯O(C=O) hydrogen bonds. C-H⋯O inter-actions are also observed.

| S-EPMC3200777 | biostudies-literature

(4S,5S,6S)-4-Hy-droxy-3-meth-oxy-5-methyl-5,6-ep-oxy-cyclo-hex-2-en-1-one.

Project description:The title compound, C(8)H(10)O(4), was isolated from culture extracts of the endophytic fungus Xylaria sp. (PB-30). The cyclo-hexenone ring exhibits a flattened boat conformation. In the crystal structure, mol-ecules related by translation along the b axis are linked into chains through O-H⋯O hydrogen bonds. Weak non-classical C-H⋯O contacts are also observed in the structure.

| S-EPMC3008014 | biostudies-literature

2,2'-[(4-Eth-oxy-phen-yl)methyl-ene]bis-(3-hy-droxy-5,5-dimethyl-cyclo-hex-2-en-1-one).

Project description:In the title compound, C(25)H(32)O(5), the two cyclo-hexenone rings have envelope conformations with the C atom bearing two methyl groups as the flap atom in each ring. Relatively strong intra-molecular O-H⋯O hydrogen bonds are observed.

| S-EPMC3435667 | biostudies-literature

(E)-2,2'-[3-(4-Chloro-phen-yl)prop-2-ene-1,1-di-yl]bis-(3-hy-droxy-5,5-di-methyl-cyclo-hex-2-en-1-one).

Project description:The title compound, C25H29ClO4, adopts a trans conformation about the C=C double bond and the di-methyl-cyclo-hexenone rings both show an envelope conformation with the dimethyl-substituted C atom as the flap. In the mol-ecule, the hy-droxy and carbonyl groups form two intra-molecular O-H⋯O hydrogen bonds typical for xanthene derivatives. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into chains running parallel to the a-axis direction.

| S-EPMC3793826 | biostudies-literature

3-Hy-droxy-2-[(2-hy-droxy-4,4-dimethyl-6-oxocyclo-hex-1-en-1-yl)(3-nitro-phen-yl)meth-yl]-5,5-dimethyl-cyclo-hex-2-en-1-one.

Project description:Each of the cyclohexenone rings in the title compound, C(23)H(27)NO(6), adopts a half-chair (envelope) conformation with the C atom carrying the methyl groups lying out of the plane defined by the five remaining C atoms; the O atoms lie to the same side of the mol-ecule as the respective >C(CH(3))(2) atoms. The hy-droxy and carbonyl O atoms face each other and are orientated to allow for the formation of two intra-molecular O-H?O hydrogen bonds. In the crystal, the presence of C-H?O contacts leads to the formation of supra-molecular chains along the b axis. These aggregate into layers that stack along c.

| S-EPMC3009059 | biostudies-literature

3-Hy-droxy-2-[(2E)-1-(2-hy-droxy-6-oxocyclo-hex-1-en-1-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-yl]cyclo-hex-2-en-1-one.

Project description:In the title compound, C(22)H(24)O(5), each of the cyclo-hexenone rings adopts a half-chair conformation. The hy-droxy and carbonyl O atoms face each other and are orientated to allow for the formation of the two intra-molecular O-H?O hydrogen bonds which are typical of xanthene derivatives. In the crystal, weak inter-molecular C-H?O hydrogen bonds link mol-ecules into layers parallel to the ab plane.

| S-EPMC3201272 | biostudies-literature

2-[(4-Chloro-phen-yl)(2-hy-droxy-5-oxo-cyclo-pent-1-en-1-yl)meth-yl]-3-hy-droxy-cyclo-pent-2-en-1-one.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C(17)H(15)ClO(4), in which the dihedral angles between the five-membered rings are 57.3?(1) and 51.4?(1)°. An intra-molecular O-H?O hydrogen bond occurs in each mol-ecule. In the crystal, O-H?O and C-H?O hydrogen bonds link the moleclues into chains along the b axis.

| S-EPMC3379264 | biostudies-literature

(E)-3-Hy-droxy-5,5-dimethyl-2-(3-phenyl-prop-2-en-1-yl)cyclo-hex-2-en-1-one.

Project description:Five of the atoms of the six-membered cyclo-hexene ring of the title compound, C(17)H(20)O(2), are essentially coplanar (r.m.s. deviation = 0.006?Å), with the sixth (the dimethyl-methyl C atom) deviating from the mean plane of the five atoms by 0.610?(2)?Å. This plane is nearly perpendicular to the cinnamyl portion, the two planes being aligned at 85.1?(1)°. Two mol-ecules are linked by an O-H?O hydrogen bond about a center of inversion. The cyclo-hexene ring is disordered over two directly overlapping positions. As a result, the hy-droxy group and the keto O atom cannot be distinguished from one another.

| S-EPMC3200708 | 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