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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.

ABSTRACT: 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.

SUBMITTER: Hou RB

PROVIDER: S-EPMC3011525 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

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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.

Hou Rui-Bin RB Yin Bing-Zhu BZ

Acta crystallographica. Section E, Structure reports online 20101130 Pt 12

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. ...[more]

PMID: 21589623

Similar Datasets

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-other

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.

Project description: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].

| S-EPMC2972114 | biostudies-other

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

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 ?-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 ?-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-other

5-(1,3-Dithiolo[4,5-d][1,3]dithiol-2-yl-idene)-1,3-dithiolo[4,5-c][1,2,5]thia-diazole: an unsymmetrical tetra-thia-fulvalene with fused 1,2,5-thia-diazole and 1,3-dithiole rings.

Project description:The title unsymmetrical tetra-thia-fulvalene (TTF), C(7)H(2)N(2)S(7), contains fused 1,2,5-thia-diazole and 1,3-dithiole rings and is a component mol-ecule for conducting organic solids. The TTF mol-ecule is disordered crystallographically over two orientations related by an inversion center, where each site is half-occupied. The mol-ecule is almost planar with an r.m.s. deviation of 0.096?Å. In the crystal structure, mol-ecules are linked by short inter-molecular S?S inter-actions [3.47?(2), 3.507?(8) and 3.517?(13)?Å].

| S-EPMC2977761 | 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

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

5-(4-Methyl-phenyl-sulfon-yl)-1,3-dithiolo[4,5-c]pyrrole-2-thione.

Project description:The asymmetric unit of the title compound, C(12)H(9)NO(2)S(4), contains one half-mol-ecule with the N, two S amd four C atoms lying on a mirror plane. The mol-ecule exhibits a V-shaped conformation, with a dihedral angle of 87.00?(7)° between the benzene and dithiol-opyrrole rings. The methyl group was treated as rotationally disordered between two orientations in a 1:1 ratio. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into chains in [010].

| S-EPMC3344007 | biostudies-other

6,6-Dimethyl-2H,5H,6H,7H-1,3-dithiolo[4,5-f][1,5,3]dithia-silepin-2-one.

Project description:In the structure of the title compound, C(7)H(10)OS(4)Si, the carbonyl O atom lies in the plane of the five-membered dithiole ring with a deviation of only 0.022?(2)?Å. The seven-membered ring adopts a chair conformation. The crystal packing is stabilized by S?O [3.096?(4)?Å] and S?S [3.620?(4)?Å] contacts, together with C-H?S inter-actions.

| S-EPMC3344068 | biostudies-literature

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