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Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8-tetra-thia-fulvalene-6-carboxyl-ate.

ABSTRACT: In the title mol-ecule, C(16)H(20)O(5)S(6), the two five-membered rings form a dihedral angle of 4.7?(3)°. The crystal packing exhibits weak inter-molecular C-H?O hydrogen bonds, which link the mol-ecules into chains propagating in [10], and ?-? inter-actions, indicated by the short distances [3.756?(5)?Å] between the centroids of five-membered rings from mol-ecules related by translation along the b axis.

SUBMITTER: Hou RB

PROVIDER: S-EPMC2977738 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature

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Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8-tetra-thia-fulvalene-6-carboxyl-ate.

Hou Rui-Bin RB Li Bao B Yin Bing-Zhu BZ Wu Li-Xin LX

Acta crystallographica. Section E, Structure reports online 20090418 Pt 5

In the title mol-ecule, C(16)H(20)O(5)S(6), the two five-membered rings form a dihedral angle of 4.7 (3)°. The crystal packing exhibits weak inter-molecular C-H⋯O hydrogen bonds, which link the mol-ecules into chains propagating in [10], and π-π inter-actions, indicated by the short distances [3.756 (5) Å] between the centroids of five-membered rings from mol-ecules related by translation along the b axis. ...[more]

PMID: 21583874

Similar Datasets

2,3-(3,6,9-Trioxaundecane-1,11-diyl-disulfan-yl)-1,4,5,8-tetra-thia-fulvalene-6,7-dicarbonitrile.

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Project description:In the title compound, C(14)H(8)N(4)S(6), the two five-membered rings lie in the same plane with an r.m.s. deviation of 0.0334?(5)?Å. The crystal structure features inter-molecular S?N inter-actions of 3.295?(4)?Å.

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Project description:An improved crystal structure of the title compound, C(14)H(12)O(8)S(4), is reported. The structure, previously solved using the heavy-atom method (R = 7.1%), has now been solved using direct methods. Due to the improved quality of the data set an R value of 2.06% could be achieved. In the crystal, C-H?S and C-H?O contacts link the mol-ecules.

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Project description:The title compound, C(12)H(13)NO(3)S, was synthesised by the reaction of benzo[d]isothia-zol-3(2H)-one with butyl alcohol in toluene. The benzoisothia-zolone ring system is almost planar with a mean deviation of 0.041?(1)?Å. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds.

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9-(Dicyano-methyl-idene)fluorene-tetra-thia-fulvalene (1/1).

Project description:The title compound, C(16)H(8)N(2)·C(6)H(4)S(4), crystallizes with the fluorene derivative placed in a general position and two half tetra-thia-fulvalene (TTF) mol-ecules, each completed to a whole mol-ecule through an inversion center. The fluorene ring system is virtually planar (r.m.s. deviation from the mean plane = 0.027 Å) and the dicyano group is twisted from the fluorene plane by only 3.85 (12)°. The TTF mol-ecules are also planar, and their central C=C bond lengths [1.351 (8) and 1.324 (7) Å] compare well with the same bond length in neutral TTF (ca 1.35 Å). These features indicate that no charge transfer occurs between mol-ecules in the crystal; the compound should thus be considered a cocrystal rather than an organic complex. This is confirmed by the crystal structure, in which no significant stacking inter-actions are observed between mol-ecules.

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Tetra-methyl anthracene-2,3,6,7-tetra-carboxyl-ate-tetra-methyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetra-carboxyl-ate (1/1).

Project description:In the title co-crystal, C(22)H(16)O(10)·C(22)H(18)O(8), the independent tetra-methyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetra-carboxyl-ate, (I), and tetra-methyl anthracene-2,3,6,7-tetra-carboxyl-ate, (II), components occupy separate crystallographic inversion centers. In (II), the dihedral angles between the mean aromatic plane and the two independent carboxyl-ate planes are 41.32 (10) and -38.35 (10)°. The methyl-carboxyl-ate groups of (I) are disordered, with each resolvable into two groups. In the least disordered carboxyl-ate, the apparent angles between the mean aromatic plane and the two partial carboxyl-ate planes [site occupations = 0.510 (3) and 0.490 (3)] are 16.8 (3) and 23.3 (3)°. In the highly disordered group, the apparent angles between the mean aromatic plane and the two partial carboxyl-ate planes [site occupations = 0.510 (3) and 0.490 (3)] are 78.3 (3) and -74.1 (3)°. In addition, this extreme disorder leads to an artificially elongated C(aromatic)-C(carbox-yl) bond.

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