Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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%.

SUBMITTER: El Ashry el SH

PROVIDER: S-EPMC2977784 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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.

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 20090425 Pt 5

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%. ...[more]

PMID: 21583920

Similar Datasets

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-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-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-chloro-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(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.

| S-EPMC2968480 | 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

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

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

2,3,4,6-Tetra-O-acetyl-β-d-galacto-pyranosyl 2,3,4,6-tetra-O-acetyl-β-d-glucopyranosyl disulfide tetra-hydro-furan solvate.

Project description:The asymmetric unit of title compound, C(28)H(38)O(18)S(2)·C(4)H(8)O, comprises one disulfide-bridged sugar molecule and one solvent molecule. No significant differences in structural parameters are found between the present structure and the previously determined unsolvated form [Brito, López-Rodríguez, Bényei & Szilagyi (2006 ▶). Carbohydr. Res.341, 2967-2972]. The compounds are characterized by a compact structure with spatial proximity of the two pyranosyl rings. One of the carbonyl atoms is disordered over two sites [site occupancy = 0.69 (7) for major component] and the displacement parameters for the THF species are unsually large.

| S-EPMC2959895 | biostudies-literature

Benzyl 2-(4-bromo-anilino)-4,4-dimethyl-6-oxo-cyclo-hex-1-enecarbodithio-ate: second triclinic polymorph.

Project description:The title structure, C(22)H(22)BrNOS(2), is a triclinic modification. Whereas the other reported modification crystallizes with just one mol-ecule in the asymmetric unit, the present modification has Z' = 2. The six-membered cyclo-hexene ring adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.674?(4)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.027?Å). For the second independent mol-ecule, the deviation is 0.669?(3)?Å and the r.m.s. deviation is 0.010?Å. The mol-ecular conformation of both mol-ecules is stabilized by intra-molecular N-H?S hydrogen bonds.

| S-EPMC2968632 | biostudies-literature

Ethyl 4-(2,4-dichloro-phen-yl)-6-(6-meth-oxy-2-naphth-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate.

Project description:In the title compound, C(26)H(22)Cl(2)O(4), the cyclo-hexenone ring adopts an approximate half-chair conformation, with two C atoms displaced by -0.485?(6) and 0.218?(6)?Å from the plane of the other four ring atoms. The dihedral angles between its four almost coplanar [maximum deviation = 0.006?(2)?Å] atoms and the benzene and naphthalene ring systems are 59.26?(13) and 79.94?(9)°, respectively. The dihedral angle between the aromatic rings systems is 77.14?(7)°. A short intra-molecular C-H?Cl contact generates an S(6) ring. In the crystal, mol-ecules are linked by C-H?O and C-H?Cl inter-actions to generate a three-dimensional network.

| S-EPMC2983411 | 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