Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

[(Pyrrolidin-1-yl)carbothio-ylsulfan-yl]methyl pyrrolidine-1-carbodithio-ate.

ABSTRACT: The title compound, C(11)H(18)N(2)S(4), was unexpectedly obtained during studies on the reactivity of the complex tris-(acac-?(2)O,O')gallium(III) (acac is acetyl-acetonate) with C(4)H(8)NCS(2)H in dichloro-methane. The title compound shows disordered two pyrrolidine rings with major and minor occupancies of 0.546?(4) and 0.454?(4). Two (pyrrolidin-1-yl)carbothio-ylsulfanyl units are linked together through a methyl-ene C atom and weak C-H?S inter-actions are found.

SUBMITTER: Chou WL

PROVIDER: S-EPMC3011744 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

[(Pyrrolidin-1-yl)carbothio-ylsulfan-yl]methyl pyrrolidine-1-carbodithio-ate.

Chou Wei-Lung WL Yih Kuang-Hway KH Lee Gene-Hsiang GH Huang Yen-Hsiang YH Wang Hsiao-Fen HF

Acta crystallographica. Section E, Structure reports online 20101117 Pt 12

The title compound, C(11)H(18)N(2)S(4), was unexpectedly obtained during studies on the reactivity of the complex tris-(acac-κ(2)O,O')gallium(III) (acac is acetyl-acetonate) with C(4)H(8)NCS(2)H in dichloro-methane. The title compound shows disordered two pyrrolidine rings with major and minor occupancies of 0.546 (4) and 0.454 (4). Two (pyrrolidin-1-yl)carbothio-ylsulfanyl units are linked together through a methyl-ene C atom and weak C-H⋯S inter-actions are found. ...[more]

PMID: 21589487

Similar Datasets

(5,7-Dimethyl-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithio-ate.

Project description:In the title compound, C(17)H(19)NO(2)S(2), the 2H-chromene ring system is almost planar, with a maximum deviation of 0.044?(2)?Å, and the pyrrolidine ring adopts an envelope conformation. The dihedral angle between the 2H-chromene system and the planar part of the pyrrolidine ring is 83.65?(8)°. A weak intra-molecular C-H?S hydrogen bond occurs. The crystal structure features C-H?O hydrogen bonds and ?-? inter-actions, with a centroid-centroid distance of 3.5728?(16)?Å.

| S-EPMC3379197 | biostudies-literature

(6-Meth-oxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithio-ate.

Project description:In the title compound, C(16)H(17)NO(3)S(2), the 2H-chromene ring is close to being planar [maximum deviation = 0.034 (2) Å] and the pyrrolidine ring is twisted about the C-C bond opposite the N atom. The dihedral angle between the ring-system planes is 75.24 (16)° and an intra-molecular C-H⋯S inter-action occurs. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and the packing also exhibits π-π inter-actions, with a distance of 3.6106 (13) Å between the centroids of the benzene rings of neighbouring mol-ecules.

| S-EPMC3344662 | biostudies-literature

Methyl 1-{4-[(S)-2-(meth-oxy-carbon-yl)pyrrolidin-1-yl]-3,6-dioxocyclo-hexa-1,4-dien-1-yl}pyrrolidine-2-carboxyl-ate.

Project description:The complete mol-ecule of the title diproline ester quinone, C(18)H(22)N(2)O(6), is generated by a crystallographic twofold axis, which passes through the centre of the benzene ring. Both -CO(2)Me groups are orientated to the same side of the benzene ring, with the carbonyl groups pointing roughly towards each other. The conformation of the proline residue is an envelope. In the crystal, a three-dimensional network is sustained by C-H?O inter-actions involving both the quinone and carbonyl O atoms.

| S-EPMC3007373 | biostudies-literature

N-Methyl-pyrrolidine-1-carbothio-amide.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(6)H(12)N(2)S, in which the N-methyl-thio-formamide unit and the pyrrolidine ring mean plane are oriented at dihedral angles of 5.9?(5) and 5.9?(4)°. In the crystal, zigzag C(4) chains extending along the a axis are formed due to N-H?S hydrogen bonds between alternate arrangements of mol-ecules. The chains are inter-linked by C-H?S hydrogen bonds.

| S-EPMC3379299 | biostudies-literature

2-(4-Morpholine-carbothio-ylsulfan-yl)-acetic acid.

Project description:The asymmetric unit of the title compound, C(7)H(11)NO(3)S(2), contains two independent mol-ecules with similar mol-ecular structures. The morpholine ring adopts a chair conformation, and the C(2)N-C(=S)-S fragment is planar in the two independent mol-ecules (r.m.s. deviations = 0.01 and 0.02?Å). The two mol-ecules are disposed about a false center of inversion and are held together by a pair of O-H?O hydrogen bonds. The crystal studied was a racemic twin; the minor twin component refined to 17%.

| S-EPMC2979280 | biostudies-literature

(3-Oxo-3H-benzo[f]chromen-1-yl)methyl piperidine-1-carbodithio-ate.

Project description:In the title compound, C(20)H(19)N O(2)S(2),the 3Hbenzo-chromene ring system is nearly planar, with a maximum deviation of 0.036?(2)?Å, and the piperidine ring adopts a chair conformation: the bond-angle sum for its N atom is 358.7°. The dihedral angle between the 3H-benzo[f]chromene ring and the piperidine ring is 89.07?(8)°. In the crystal, C-H?O hydrogen bonds lead to [010] C(6) chains and weak aromatic ?-? inter-actions between the fused pyran ring and fused benzene ring of benzochromene [centroid-centroid distance = 3.652?(1)?Å] are also observed.

| S-EPMC3515261 | biostudies-literature

(7-Chloro-2-oxo-2H-chromen-4-yl)methyl piperidine-1-carbodithio-ate.

Project description:In the title compound, C(16)H(16)ClNO(2)S(2), the piperidine ring is in a chair conformation. In the coumarin ring system, the dihedral angle between the benzene and pyran rings is 3.5 (1)°. In the crystal, a weak C-H⋯O hydrogen bond links mol-ecules into chains along [001]. In addition, π-π stacking inter-actions are present involving the benzene and pyran rings, with a centroid-to-centroid distance of 3.712 (2) Å. The crystal studied is a nonmerohedral twin with refined components 0.221 (1) and 0.779 (1).

| S-EPMC3297927 | biostudies-literature

2-(5-Fluoro-2,3-dioxoindolin-1-yl)ethyl 4-methyl-piperazine-1-carbodithio-ate.

Project description:In the title compound, C(16)H(18)FN(3)O(2)S(2), the methyl-piperazine ring adopts a chair conformation, while the (2,3-dioxoindolin-1-yl)ethyl unit is linked to one of the N atoms of the piperazine ring via the carbodithio-ate group. In the crystal, each mol-ecule is linked to its neighbors within the ([Formula: see text]03) plane through weak C-H(methyl-ene)?O, C-H(ar-yl)?O and C-H(methyl-ene)?S inter-actions. Perpendicular to this plane mol-ecules are connected through inter-molecular short N??(pyrrole ring) contacts [N?C centroid = 3.232?(2)?Å], another set of C-H(methyl-ene)?O inter-actions and through short contacts between carbodithio-ate S atoms and the pyrrole rings [C?centroid = 3.695?(3), S?centroid = 3.403?(2)?Å].

| S-EPMC3254445 | biostudies-literature

(6-Meth-oxy-2-oxo-2H-chromen-4-yl)methyl morpholine-4-carbodithio-ate.

Project description:In the title compound, C(16)H(17)NO(4)S(2), the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.070 (1) Å, and the morpholine ring adopts a chair conformation; the bond-angle sum for its N atom is 357.9°. The dihedral angle between the the 2H-chromene ring and the best plane through the morpholine ring is 89.09 (6)°. An intra-molecular C-H⋯S hydrogen bond occurs. In the crystal, C-H⋯O hydrogen bonds generate R(2) (2)(8) rings and π-π inter-actions occur between fused benzene rings of the chromene system [shortest centroid-centroid distance = 3.5487 (8) Å].

| S-EPMC3569253 | biostudies-literature

Methyl 3-[ferrocen-yl(hydr-oxy)meth-yl]-1-methyl-2'-oxospiro-[pyrrolidine-2,3'-indoline]-3-carboxyl-ate.

Project description:In the title compound, [Fe(C(5)H(5))(C(20)H(21)N(2)O(4))], the pyrrolidine ring exhibits an envelope conformation with the spiro-C atom deviating from the plane of the remaining four atoms. The pyrrolidine ring is almost perpendicular to the indolinone ring [dihedral angle = 87.52 (7)°]. The structure is stabilized by an intra-molecular O-H⋯N hydrogen bond and by inter-molecular C-H⋯O and N-H⋯O inter-actions.

| S-EPMC2977586 | 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