Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of (E)-1-(4-meth-oxy-phen-yl)ethanone O-de-hydro-abietyloxime.

ABSTRACT: In the title compound, C29H37NO3 {systematic name: (E)-1-(4-meth-oxy-phen-yl)ethanone O-[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octa-hydro-phenanthrene-1-carbon-yl]oxime}, a new derivative of de-hydro-abietic acid, the two cyclo-hexane rings exhibit a trans-ring junction and are in chair and half-chair conformations. The C=N double bond exhibits an E conformation.

SUBMITTER: Rao XP

PROVIDER: S-EPMC4186138 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of (E)-1-(4-meth-oxy-phen-yl)ethanone O-de-hydro-abietyloxime.

Rao Xiao-Ping XP Cui Yan-Jie YJ Zheng Jian-Qiang JQ

Acta crystallographica. Section E, Structure reports online 20140801 Pt 9

In the title compound, C29H37NO3 {systematic name: (E)-1-(4-meth-oxy-phen-yl)ethanone O-[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octa-hydro-phenanthrene-1-carbon-yl]oxime}, a new derivative of de-hydro-abietic acid, the two cyclo-hexane rings exhibit a trans-ring junction and are in chair and half-chair conformations. The C=N double bond exhibits an E conformation. ...[more]

PMID: 25309272

Similar Datasets

Crystal structure of 2-meth-oxy-2-[(4-meth-oxy-phen-yl)sulfan-yl]-1-phenyl-ethanone.

Project description:In the title β-thio-carbonyl compound, C16H16O3S, the adjacent meth-oxy and carbonyl O atoms are synperiplanar [the O-C-C-O torsion angle is 19.8 (4)°] and are separated by 2.582 (3) Å. The dihedral angle between the rings is 40.11 (16)°, and the meth-oxy group is coplanar with the benzene ring to which it is connected [the C-C-O-C torsion angle is 179.1 (3)°]. The most notable feature of the crystal packing is the formation of methine and methyl C-H⋯O(carbon-yl) inter-actions that lead to a supra-molecular chain with a zigzag topology along the c axis. Chains pack with no specific inter-molecular inter-actions between them.

| S-EPMC4555440 | biostudies-literature

Crystal structure of (E)-1-(4-chloro-phen-yl)ethanone O-de-hydro-abietyloxime.

Project description:The title compound, C28H34ClNO2 {systematic name: (E)-1-(4-chloro-phen-yl)ethanone O-[(1R,4aS,10aR)-7-isopropyl-1,4a-di-methyl-1,2,3,4,4a,9,10,10a-octa-hydro-phenanthrene-1-carbonyl]oxime}, was synthesized from de-hydro-abietic acid. In the de-hydro-abietyl moiety, the central and terminal cyclo-hexane rings display chair and half-chair conformations, respectively, and a trans-ring junction. The C=N bond is in an E conformation and the C-O-N=C torsion angle is 148.1?(5)°. No directional inter-actions except van der Waals contacts occur in the crystal structure.

| S-EPMC4186074 | biostudies-literature

Crystal structure of 1-(8-meth-oxy-2H-chromen-3-yl)ethanone.

Project description:In the structure of the title compound, C12H12O3, the di-hydro-pyran ring is fused with the benzene ring. The di-hydro-pyran ring is in a half-chair conformation, with the ring O and methyl-ene C atoms positioned 1.367?(3) and 1.504?(4)?Å, respectively, on either side of the mean plane formed by the other four atoms. The meth-oxy group is coplanar with the benzene ring to which it is connected [Cb-Cb-Om-Cm torsion angle = -0.2?(4)°; b = benzene and m = meth-oxy], and similarly the aldehyde is coplanar with respect to the double bond of the di-hydro-pyran ring [Cdh-Cdh-Ca-Oa = -178.1?(3)°; dh = di-hydro-pyran and a = aldehyde]. In the crystal, mol-ecules are linked by weak meth-yl-meth-oxy C-H?O hydrogen bonds into supra-molecular chains along the a-axis direction.

| S-EPMC4186109 | biostudies-literature

The crystal structure of 1-(2-hydroxy-5-meth-oxy-phen-yl)ethanone 4,4-di-methyl-thio-semicarbazone.

Project description:The asymmetric unit of the title compound, C12H17N3O2S, contains two independent mol-ecules, A and B. Both mol-ecules are nearly planar with the dihedral angle between the mean planes of the thio-amide group and benzene ring being 7.5?(1)° in A and 4.3?(2)° in B. In each mol-ecule, the hy-droxy group participates in intra-molecular O-H?N hydrogen bonding, while the amino H atom is not involved in hydrogen bonding because of the steric hinderence caused by two neighboring methyl groups. In the crystal, the individual molecules are linked by weak C-H?O hydrogen bonds, forming A-A and B-B inversion dimers. The dimers are linked via C-H?? inter-actions which help stabilize the packing.

| S-EPMC4645029 | biostudies-literature

Crystal structure of 5-(4-meth-oxy-phen-yl)-3-(4-methyl-phen-yl)-4,5-di-hydro-1H-pyrazole-1-carbaldehyde.

Project description:In the title compound, C18H18N2O2, the pyrazole ring has a twisted conformation on the CH-CH2 bond. The tolyl ring and the 4-meth-oxy-phenyl ring are inclined to the mean plane of the pyrazole ring by 4.40?(9) and 86.22?(9)°, respectively, while the two aromatic rings are inclined to one another by 88.75?(9)°. In the crystal, mol-ecules are linked via bifurcated C-H?(O,O) hydrogen bonds and C-H?? inter-actions, forming sheets lying parallel to the ab plane.

| S-EPMC4719996 | biostudies-literature

Crystal structure of (n-but-yl)[2-(2,6-di-meth-oxy-phen-yl)-6-methyl-phen-yl](2-meth-oxy-phen-yl)phospho-nium chloride monohydrate.

Project description:The title hydrated salt, C26H32O3P(+)·Cl(-)·H2O, contains four different substit-uents (H, alkyl, aryl, and biar-yl) on the P atom. The P-H hydrogen atom of the phospho-nium ion was located in a difference Fourier map and refined without imposing additional restraints. In the crystal, the Cl(-) ions and water mol-ecules are linked by pairs of Owater-H⋯Cl(-) hydrogen bonds and further linked to the phospho-nium cation by P-H(+)⋯Cl(-) and CAr/OMe-H⋯Owater hydrogen bonds to form an infinite one-dimensional chain along the [010] direction.

| S-EPMC4770974 | biostudies-literature

Crystal structure of 2-[chloro-(4-meth-oxy-phen-yl)meth-yl]-2-(4-meth-oxy-phen-yl)-5,5-di-methyl-cyclo-hexane-1,3-dione.

Project description:In the title compound, C23H25ClO4, the cyclo-hexane ring adopts a chair conformation with the 4-meth-oxy-phenyl substituent in an axial position and the chloro-(4-meth-oxy-phen-yl)methyl substituent in an equatorial position. The packing features inversion dimers formed by pairs of C-H⋯O contacts and strands along [100] and [010] established by further C-H⋯O and C-H⋯Cl contacts, respectively.

| S-EPMC4778832 | biostudies-literature

Crystal structure of (4-meth-oxy-phen-yl)[(4-meth-oxy-phen-yl)phospho-nato]dioxidophosphate(1-) 2-amino-6-benzyl-3-eth-oxy-carbon-yl-4,5,6,7-tetra-hydro-thieno[2,3-c]pyridin-6-ium.

Project description:The asymmetric unit of the title mol-ecular salt, C17H21N2O2S(+)·C14H15O7P2 (-), comprises two cations and two anions. Each cation features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring; in each case the hydro-pyridine ring adopts a half-chair conformation. In the anions, the dihedral angles between the aromatic rings are 64.1 (2) and 54.9 (2)°. In each case, the diphosphate groups are close to eclipsed [C-P⋯P-C pseudo-torsion angles = 11.6 (2) and -19.3 (2)°]. One of the meth-oxy groups in each anion is disordered over two orientations in a 0.539 (18):0.461 (18) ratio in one anion and 0.82 (2):0.18 (2) in the other. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the components into [100] chains. Numerous C-H⋯O inter-actions cross-link the chains into a three-dimensional network.

| S-EPMC4719942 | biostudies-literature

Crystal structure of 1-(4-meth-oxy-phen-yl)-4-(4-nitro-phen-yl)-3-phen-oxy-azetidin-2-one.

Project description:In the title compound, C22H18N2O5, the central β-lactam ring (r.m.s. deviation = 0.002 Å) makes dihedral angles of 64.21 (14), 82.35 (12) and 20.66 (13)° with the phenyl ring and the nitro- and meth-oxy-benzene rings, respectively. The mol-ecular structure is stabilized by an intra-molecular C-H⋯O hydrogen bond. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming slabs lying parallel to (111). The slabs are linked via C-H⋯π inter-actions, forming a three-dimensional network.

| S-EPMC4331848 | biostudies-literature

1-(1H-1,2,3-Benzotriazol-1-yl)-2-(4-meth-oxy-phen-yl)ethanone.

Project description:In the title compound, C(15)H(13)N(3)O(2), the dihedral angle between the benzotriazole ring system (r.m.s. deviation = 0.0124?Å) and the benzene ring is 76.21?(3)°. The meth-oxy C atom deviates from its benzene ring plane by 0.063?(2)Å. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(12) loops.

| S-EPMC3515306 | 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