Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-Butyl 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(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.

SUBMITTER: El Ashry el SH

PROVIDER: S-EPMC2970403 | biostudies-literature | 2009 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

n-Butyl 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 Raza Shah Muhammad M Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20090912 Pt 10

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. ...[more]

PMID: 21577914

Similar Datasets

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

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

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

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

tert-Butyl 4-(3,4-dichloro-anilino)piperidine-1-carboxyl-ate.

Project description:In the title compound, C(16)H(22)Cl(2)N(2)O(2), the substituted piperidine ring adopts a chair conformation with both substituents in equatorial positions. In the crystal, N-H?O and C-H?O hydrogen bonds connect mol-ecules into ribbons along the a-axis direction.

| S-EPMC3569265 | 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