Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-Undeca-nyl 2-(4-chloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbo-dithio-ate.

ABSTRACT: The six-membered cyclo-hexene ring in the title compound, C(26)H(38)ClNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.642?(4)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.053?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond.

SUBMITTER: El Ashry el SH

PROVIDER: S-EPMC2968480 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

n-Undeca-nyl 2-(4-chloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbo-dithio-ate.

El Ashry El Sayed H el SH Amer Mohammed R MR Shah M Raza MR Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20090225 Pt 3

The six-membered cyclo-hexene ring in the title compound, C(26)H(38)ClNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.642 (4) Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.053 Å). The mol-ecular conformation is stabilized by an intra-molecular N-H⋯S hydrogen bond. ...[more]

PMID: 21582253

Similar Datasets

n-Undeca-nyl 2-(2,4-dichloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbo-dithio-ate.

Project description:The six-membered cyclo-hexene ring in the title compound, C(26)H(37)Cl(2)NOS(2), adopts an envelope-shaped conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.658?(7)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.005?Å). The mol-ecular conformation is stabilized by an N-H?S hydrogen bond.

| S-EPMC2968650 | biostudies-literature

n-Undeca-nyl 2-(4-bromo-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbodithio-ate.

Project description:The six-membered cyclo-hexene ring in the title compound, C(26)H(38)BrNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.651?(3)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.051?Å). The mol-ecular conformation is stabilized by an N-H?S hydrogen bond. The title compound is isomorphous with n-undeca-nyl 2-(4-chloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-enecarbodithio-ate.

| S-EPMC2968570 | biostudies-literature

2-Hydroxy-ethyl 2-(2,4-dichloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbo-dithio-ate.

Project description:The six-membered cyclo-hexene ring in the title compound, C(17)H(19)Cl(2)NOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.716?(3)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.072?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond. The hydr-oxy group engages in inter-molecular O-H?O hydrogen bonding with adjacent acceptor atoms to generate a zigzag chain running along the c axis.

| S-EPMC2968539 | biostudies-literature

n-Butyl 2-(2,4-dichloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-enecarbo-dithio-ate.

Project description:The cyclo-hexene ring in the title compound, C(19)H(23)Cl(2)NOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.630?(2)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.020?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond.

| S-EPMC2970403 | biostudies-literature

2,3,4,6-Tetra-O-acetyl-β-d-galacto-pyranosyl 2-(2,4-dichloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-enecarbo-dithio-ate.

Project description:The cyclo-hexene ring in the title compound, C(29)H(33)Cl(2)NO(10)S(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.63 (1) Å from the plane through the other five ring atoms (r.m.s. deviation = 0.11 Å). The mol-ecular conformation is stabilized by an intra-molecular N-H⋯S hydrogen bond. The crystal studied was a non-merohedral twin, with a minor twin component of 29%.

| S-EPMC2977784 | biostudies-literature

tert-Butyl 4-(4-chloro-anilino)-6-methyl-2-oxocyclo-hex-3-ene-carboxyl-ate.

Project description:In the title compound, C(18)H(22)ClNO(3), the dihedral angle between the benzene ring and the conjugated part of the enaminone ring is 55.19?(9)°. The ester substituent makes a dihedral angle of 81.0?(2)° with this latter moiety. The crystal structure features N-H?O and weak C-H?O inter-molecular inter-actions.

| S-EPMC3050184 | biostudies-literature

Benzyl 2-(4-bromo-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-enecarbodithio-ate: first triclinic polymorph.

Project description:The six-membered cyclo-hexene ring in the title compound, C(22)H(22)BrNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.686?(4)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.025?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond.

| S-EPMC2968658 | biostudies-literature

(1RS,6SR)-Ethyl 4,6-bis-(4-fluoro-phen-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(21)H(18)F(2)O(3), the cyclo-hexene ring has a slightly distorted sofa conformation; the two benzene rings are inclined by 76.27 (8)° and their planes make dihedral angles of 16.65 (10) and 67.53 (7)° with the approximately planar part of the cyclo-hexenone ring [maximum deviation 0.044 (2) Å, while the sixth atom is displaced by 0.648 (3) Å from this plane]. In the crystal, weak inter-molecular C-H⋯O, C-H⋯F and C-H⋯π inter-actions join mol-ecules into a three-dimensional structure.

| S-EPMC3051537 | biostudies-literature

Ethyl 4-(4-bromo-phen-yl)-6-r-phenyl-2-oxocyclo-hex-3-ene-1-t-carboxyl-ate.

Project description:In the title compound, C(21)H(19)BrO(3), the cyclo-hexene ring adopts an envelope conformation, with all substituents equatorial. The plane through its five coplanar atoms makes dihedral angles of 28.88?(10) and 71.94?(10)° with the bromo-benzene and phenyl rings, respectively. The dihedral angle between the latter two rings is 51.49?(15)°. Inter-molecular C-H?O hydrogen bonds are found in the crystal structure; a C-H?? inter-action is also present.

| S-EPMC3007547 | biostudies-literature

Diisopropyl 3-[(E)-2-(3,4-dimethoxy-phen-yl)ethen-yl]-5-oxocyclo-hex-3-ene-1,1-dicarboxyl-ate.

Project description:The title compound, C(24)H(30)O(7), displays a trans configuration with respect to the C=C bond. The cyclo-hexenone ring has an envelope conformation; the flap atom (with the isopropoxycarbonyl groups) is displaced by 0.664?(3)?Å from the plane of the other five ring atoms and the carbonyl O atom. The dihedral angle between the cyclo-hexenone ring and the benzene ring is 7.85?(9)°. The meta and para meth-oxy O atoms are displaced by 0.003?(7) and 0.031?(4)?Å, respectively, from the benzene ring to which they are attached.

| S-EPMC2969688 | 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