Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-[4,5-Bis(ethyl-sulfan-yl)-1,3-dithiol-2-yl-idene]-5-(4-methoxy-phen-yl)-5H-1,3-dithiolo[4,5-c]pyrrole.

ABSTRACT: The asymmetric unit of the title compound, C(19)H(19)NOS(6), contains two independent mol-ecules with different conformations of the ethyl groups. The dihedral angles between the pyrrole and benzene rings are 14.19?(14) and 16.29?(17)° in the two molecules. In the absence of short inter-molecular contacts, in the crystal, the mol-ecules are packed with their long axes parallel to [10].

SUBMITTER: Leng FS

PROVIDER: S-EPMC2972114 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-[4,5-Bis(ethyl-sulfan-yl)-1,3-dithiol-2-yl-idene]-5-(4-methoxy-phen-yl)-5H-1,3-dithiolo[4,5-c]pyrrole.

Leng Feng-Shou FS Li Bao B Yin Bing-Zhu BZ Wu Li-Xin LX

Acta crystallographica. Section E, Structure reports online 20091114 Pt 12

The asymmetric unit of the title compound, C(19)H(19)NOS(6), contains two independent mol-ecules with different conformations of the ethyl groups. The dihedral angles between the pyrrole and benzene rings are 14.19 (14) and 16.29 (17)° in the two molecules. In the absence of short inter-molecular contacts, in the crystal, the mol-ecules are packed with their long axes parallel to [10]. ...[more]

PMID: 21578821

Similar Datasets

2-[4,5-Bis(butyl-sulfan-yl)-1,3-dithiol-2-yl-idene]-5-methyl-5H-1,3-dithiolo[4,5-c]pyrrole-4-carbaldehyde.

Project description:In the title compound, C(18)H(23)NOS(6), the dithiol-opyrrole ring is almost planar [r.m.s. deviation = 0.044?(3)?Å] and makes a dihedral angle of 25.11?(7)° with the dithiole ring. In the crystal, pairs of neighboring mol-ecules are connected by weak inter-molecular C-H?O inter-actions. These dimers are further linked into a chain along [110] by C-H?O inter-actions.

| S-EPMC3011525 | biostudies-literature

Ethyl 2-[4,5-bis-(butyl-sulfan-yl)-1,3-dithiol-2-yl-idene]-1,3-dithiolo[4,5-c]pyrrole-4-carboxyl-ate.

Project description:In the title mol-ecule, C(19)H(25)NO(2)S(6), the butyl chains are each disordered over two conformations in a 0.689 (10):0.311 (10) ratio. In the crystal, pairs of N-H⋯O hydrogen bonds link mol-ecules into centrosymmetric dimers. Short S⋯S contacts of 3.553 (4) Å are observed.

| S-EPMC3344526 | biostudies-literature

5-(4,5-Diiodo-1,3-dithiol-2-yl-idene)-4',5'-bis(methyl-sulfan-yl)-2,2'-bi-1,3-dithiol-4(5H)-one.

Project description:The mol-ecular framework of the title compound, C(11)H(6)I(2)OS(8), is almost planar [maximum deviation = 0.057 (5) Å] except for the two methyl-sulfanyl groups, which are twisted relative to the mol-ecular skeleton, with C-C-S-C torsion angles of 49.74 (22) and 82.91 (21)°. In the crystal, mol-ecules are stacked alternately in opposite orientations, forming a one-dimensional column along the b axis. The inter-action between adjacent columns is accomplished through S⋯S [3.4289 (5) Å], S⋯I [3.4498 (4) Å] and O⋯I [2.812 (2) Å] contacts.

| S-EPMC2971092 | biostudies-literature

5-(4,5-Diiodo-1,3-dithiol-2-yl-idene)-4',5'-bis-(methyl-sulfan-yl)-2,2'-bi-1,3-dithiole-4(5H)-thione.

Project description:The mol-ecular skeleton of the title mol-ecule, C(11)H(6)I(2)S(9), is nearly planar [maximum deviation 0.052 (3) Å] except for the two methyl groups. In the crystal, mol-ecules related by translation along b axis are associated into columns through π-π inter-actions between the five-membered rings, with a centroid-centroid distance of 3.593 (5) Å. Inter-action between adjacent columns is accomplished by short S⋯I contacts of 3.2099 (4) Å.

| S-EPMC2970979 | biostudies-literature

(5E)-2-[4,5-Bis(methyl-sulfan-yl)-1,3-dithiol-2-yl-idene]-5-(4-iodo-1,3-dithiol-2-yl-idene)-1,3-dithio-lan-4-one.

Project description:The mol-ecular framework of the title compound, C(11)H(7)IOS(8), is almost planar [maximum deviation = 0.040?(4)?Å], except for the two methyl-sulfanyl groups, which are twisted relative to the mol-ecular skeleton, making C-S-C-C torsion angles of 144.1?(8) and -141.3?(8)°. In the crystal, mol-ecules are stacked alternately in opposite orientations, forming a one-dimensional column parallel to [110]. The primary inter-actions between mol-ecules comprising the columns are of the S?S type [3.554?(1)?Å]. Inter-actions between columns are of the S?S type [3.411?(1) along b and 3.444?(1)?Å along c], as well as S?I contacts [3.435?(2)?Å].

| S-EPMC2971353 | biostudies-literature

5-Sulfanyl-idene-2H,5H-1,3-dithiolo[4,5-d][1,3]dithiol-2-one.

Project description:The title mol-ecule, C(4)OS(5), is essentially planar, with an r.m.s. deviation of 0.032 (3) Å. All the C-S single bonds are shorter than the standard Csp(3)-S single-bond length, showing the π-conjugated nature of the molecule. In the crystal, molecules lie parallel to one another and pack in columns along the a axis. Short inter-molecular S⋯S contacts [3.314 (3), 3.482 (2) and 3.501 (2) Å] are observed between the columns. The angle between the two mol-ecular dipole moments in the unit cell is 39.3 (1)° and the macro-polarization vector is along the [1 0 - 1.41] direction. As a result of the high polarization and π-conjugation of the structure, the crystalline powder exhibits a second harmonic generating intensity, which is as strong as that of the urea standard powder crystals, when irradiated by a 1053 nm laser beam. The diffraction space of the crystal showed a nonmerohedral twinning.

| S-EPMC3295492 | biostudies-literature

9-[4,5-Bis(benzyl-sulfan-yl)-1,3-dithiol-2-yl-idene]-4,5-diaza-fluorene.

Project description:In rhe title compound, C(28)H(20)N(2)S(4), the 1,3-dithiol-2-yl-idene and 4,5-diaza-fluoren-9-one (dafone) groups are almost coplanar, making a dihedral angle of only 5.65?(4)°. The two benzyl groups are on different sides of the 1,3-dithiol-2-yl-idene ring, forming a dihedral angle of 35.54?(2)°.

| S-EPMC2961804 | biostudies-other

13-[4,5-Bis(methyl-sulfan-yl)-1,3-dithiol-2-yl-idene]-6-oxa-3,9,12,14-tetra-thia-bicyclo-[9.3.0]tetra-dec-1(11)-ene.

Project description:In the title mol-ecule, C(14)H(18)OS(8), one O atom, two S atoms and six C atoms form an 11-membered ring with a chair-like conformation; the planes of the two five-membered rings connected by a carbon-carbon double bond form a dihedral angle of 29.97?(11)°. In the crystal, pairs of weak inter-molecular C-H?S hydrogen bonds link two mol-ecules into inversion dimers.

| S-EPMC2970471 | biostudies-literature

2,5-Bis(1,3-dithiol-2-yl-idene)-1,3-dithiol-ane-4-thione.

Project description:The asymmetric unit of the title compound, C(9)H(4)S(7), contains two independent mol-ecules, in one of which the central five-membered ring is disordered over two orientations in a 0.924?(3):0.076?(3) ratio. The mol-ecular skeleton is almost planar: the average distance of the atoms from their mean plane is 0.128?(7)?Å in the ordered mol-ecule, and 0.088?(5) and 0.123?(2)?Å in the major and minor disorder components, respectively. The ordered and disordered mol-ecules form separate columns by stacking along the b axis. Adjacent columns inter-act via short S?S [3.33?(2), 3.434?(3), 3.444?(2), 3.503?(2), 3.519?(3) and 3.53?(4)?Å] and S?H [2.814?(2), 2.87?(7), 2.92?(2), 2.9269?(18), 2.93?(2), 2.94?(2), 2.939?(2), 2.967?(2) and 2.974?(1)?Å] contacts.

| S-EPMC3254410 | biostudies-literature

1,2-Bis(1,3-dithiol-2-yl-idene)hydrazine.

Project description:The title mol-ecule, C(6)H(4)N(2)S(4), has a crystallographically imposed centre of symmetry located at the mid-point of the N-N single bond. The mol-ecule is essentially planar: the two five-membered rings form a dihedral angle of 0.17 (6)°. The crystal packing exhibits short inter-molecular S⋯S contacts of 3.549 (2) Å.

| S-EPMC2961747 | 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