5,6-Dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxine-2-thione.
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ABSTRACT:
SUBMITTER: Wang GN
PROVIDER: S-EPMC3120295 | BioStudies | 2011-01-01
REPOSITORIES: biostudies
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Project description:The title compound, C(6)H(7)O(2)S(3) (+)·BF(4) (-), consists of a planar 2-thioxo-1,3-dithiol-4,5-yl unit [maximum deviation from the ring plane = 0.020?(3)?Å], with an ethyl-enedi-oxy group fused at the 4,5-positions; the ethyl-enedi-oxy C atoms are disordered over two positions with site-occupancy factors of 0.5. The 1,4-dioxine ring has a twist-chair conformation. Weak cation-anion S?F inter-actions [3.022?(4)-3.095?(4)?Å] and an S?O [3.247?(4)?Å] inter-action are present.
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Project description:The mol-ecule of the title compound, C(7)H(6)N(2)S(3), is almost planar, the dihedral angle between the benzene plane and the 1,3-dithiole-2-thione plane being 2.21?(6)°. In the crystal, mol-ecules are linked by inter-molecular N-H?S and N-H?N hydrogen bonds into a three-dimensional network. The crystal packing also exhibits weak inter-molecular S?S inter-actions [3.5681?(9)?Å].
2010-01-01 | S-EPMC3011669 | BioStudies
Project description:The title compound, C(7)H(6)S(5), contains a 5-yl-idene-1,3-dithiolo[4,5-d][1,3]dithiole-2-thione framework, which is an important synthetic precursor of multi-dimensional organic superconductors and conductors. The mol-ecular framework is planar with an r.m.s. deviation of 0.012?Å for the non-H atoms. In the crystal structure, mol-ecules are linked by short inter-molecular S?S inter-actions [3.501?(5) and 3.581?(4)?Å], constructing a zigzag mol-ecular tape network along the c axis.
2009-01-01 | S-EPMC2977732 | BioStudies
Project description:BACKGROUND: For the development of properties in molecular crystals, such as electrical conductivities, magnetic properties, or non-linear optical properties, not only the electronic properties of molecules themselves matter, but also the molecular arrangements in the crystals are very important. Therefore, the design of the crystal structures and the control of molecular arrangements have attracted much attention in recent years. Among various ligands, triazine moieties have been especially interesting because of their biological, pharmacological and medicinal properties. RESULTS: Crystal structure of 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione is Monoclinic, which consists of space group P21/c with a?=?9.699(1), b?=?8.500(1), c?=?18.044(2) Å, ??=?101.290(7)° and Z?=?4, R1?=?0.0371 and wR2?=?0.1008 with 2456 reflections (I?>?2?(I)). Intermolecular H bonds between NH groups are acting as donors and S atoms as acceptors. There are also shorted face-to-face as well as edge to face ?-? stacking interactions between the parallel aromatic rings. The behavior of solvatochromic of the mentioned compound that involved interhydrogen bonding was investigated by studying its electronic absorption spectra in pure organic solvents of different characters. CONCLUSIONS: The crystal structure of C16H15N3OS, shows the expected face-to-face ?-? stacking interactions between aromatic rings of the neighbor chains in this compound. The centroid-centroid distance between the aromatic rings is 3.325 Å. It was found that the monomer of the ligand 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione, further extends into 3D networks via hydrogen bonding and pi-pi stacking interactions. The solvatochromic behavior of the title compound was also investigated by studying its spectra in a selection of different organic solvents. While progressing from the non-polar solvent to the polar one, the main intense band at 310 nm, which is due to the ?-?* transition, was red shifted by 13 nm. Thus, the title compound showed positive solvatochromic behavior.
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Project description:The title mol-ecule, C(13)H(4)O(2)S(5), is folded by 47.83?(6)° along the S?S vector of the [1,4]dithiine six-membered ring, with the naphtho-quinone and [1,3]dithiole-2-thione moieties being nearly planar [largest deviations from least-squares planes = 0.028?(2) and 0.016?(1)?Å, respectively]. This boat conformation is close to that observed in the analogous compound [Mendez-Rojas et al. (2001). J. Chem. Crystallogr.31, 17-28] including a 2-oxo group [folding angle: 42.3?(1)° at 213?(2)?K]. Both compounds are indeed isomorphous, and the small difference in the folding angle probably results from the involvement of the thioxo group of the title compound in inter-molecular S?S contacts [3.5761?(13)?Å]. In the crystal structure, mol-ecules are stacked in the [100] direction, with dithiole rings making ?-? inter-actions. In a stack, alternating short and long separations are observed between the centroids of dithiole rings, 3.5254?(17) and 4.7010?(18)?Å.
1000-01-01 | S-EPMC3247576 | BioStudies
Project description:The title compound, C(16)H(12)N(2)O(2)S, was prepared by a Neigishi cross-coupling reaction to investigate the coordination chemistry of thio-phene-containing ligands. In the mol-ecule, the pyridine rings are twisted from the thio-phene ring by 20.6?(1) and 4.1?(2)°. The six-membered dihydro-dioxine ring is in a half-chair conformation.
2008-01-01 | S-EPMC2960398 | BioStudies
Project description:The title compound, C(5)H(4)Br(2)S(4), consists of a statistically planar, 4-bromo-1,3-dithiole-2-thione unit [maximum deviation from the ring plane 0.001?(2)?Å], with a bromo-ethyl-sulfanyl substituent in the 5-position. In the crystal structure, weak inter-molecular S?S [3.438?(15) and 3.522?(15)?Å] and S?Br [3.422?(14) and 3.498?(14)?Å] inter-actions generate a three-dimensional supra-molecular architecture.
2009-01-01 | S-EPMC2970213 | BioStudies
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.
2012-01-01 | S-EPMC3344068 | BioStudies
Project description:The title compound, C(13)H(20)O(3)S(5), is bis-ected by a crystallographic twofold rotation axis, which relates the two halves of the mol-ecule to one another: one S, one C and one O atom lie on the axis. The thione S atom lies in the plane of the five-membered rings with an r.m.s. deviation of 0.0042?(5)?Å. Parts of the 17-membered macrocycle were refined using a two-part disorder model [occupancies of 0.553?(14) and 0.447?(14)]. There are no noteworthy inter-molecular inter-actions.
1000-01-01 | S-EPMC2979504 | BioStudies
Project description:The crystal structure of the title compound, C(12)H(11)NS, features parallel chains of alternating N-H?S hydrogen-bonded mirror-image conformers along [10[Formula: see text]]. The mol-ecular conformation is that of an envelope, with all of the framework atoms except one close to a mean plane (rms deviation 0.054?Å); one C atom of the cyclo-hexene-thione ring forms the envelope flap, which makes a dihedral angle of 48.6?(1)° with the rest of the mol-ecule. There is a ?-?* inter-action between pairs of enanti-omers in adjacent chains; the distance between parallel planes is 3.466?(1)?Å.
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