Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-[bis(benzylsulfanyl)methyl]-6-methoxyphenol.

ABSTRACT: The title compound, C22H22O2S2, 1, represents an example of an ortho-vanillin-based functionalized di-thio-ether, which could be useful as a potential chelating ligand or bridging ligand for coordination chemistry. This di-thio-acetal 1 crystallizes in the ortho-rhom-bic space group Pbca. The phenyl rings of the benzyl groups and that of the vanillin unit form dihedral angles of 35.38?(6) and 79.77?(6)°, respectively. The crystal structure, recorded at 100?K, displays both weak intra-molecular O-H?O and inter-molecular O-H?S hydrogen bonding.

SUBMITTER: Raghuvanshi A

PROVIDER: S-EPMC7133036 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-[bis(benzylsulfanyl)methyl]-6-methoxyphenol.

Raghuvanshi Abhinav A Knauer Lena L Viau Lydie L Knorr Michael M Strohmann Carsten C

Acta crystallographica. Section E, Crystallographic communications 20200303 Pt 4

The title compound, C22H22O2S2, 1, represents an example of an ortho-vanillin-based functionalized di-thio-ether, which could be useful as a potential chelating ligand or bridging ligand for coordination chemistry. This di-thio-acetal 1 crystallizes in the ortho-rhom-bic space group Pbca. The phenyl rings of the benzyl groups and that of the vanillin unit form dihedral angles of 35.38 (6) and 79.77 (6)°, respectively. The cr ...[more]

PMID: 32280489

Similar Datasets

Crystal structure of bis[4-(di-methyl-amino)-pyridinium] bis(2-nitro-benzoate) trihydrate.

Project description:The title salt, 2C7H11N2 (+)·2C7H4NO4 (-)·3H2O, crystallized with two anions and two cations in the asymmetric unit, together with three water mol-ecules. Both 4-di-methyl-amino-pyridinium cations are protonated at their pyridine N atoms with the plane of the N(CH3)2 hetero atoms inclined to the pyridine ring by 4.5 (2) and 1.4 (2)°. In the 2-nitro-benzoate anions, the carboxyl and nitro groups are inclined to their respective benzene rings by 77.1 (3) and 20.0 (3)°, and 75.8 (2) and 20.9 (3)°. In the crystal, the anions are linked via O-H⋯O hydrogen bonds involving the water mol-ecules, forming chains along [100]. The cations are linked to these chains by N-H⋯O hydrogen bonds. The chains are linked via C-H⋯O hydrogen bonds and C-H⋯π and π-π inter-actions [inter-centroid distances range from 3.617 (1) to 3.851 (1) Å], forming a three-dimensional structure.

| S-EPMC4257197 | biostudies-literature

Crystal structure of bis-(di-methyl-ammonium) hexa-aqua-cobalt(II) bis-(sulfate) dihydrate.

Project description:The title salt, (C2H8N)2[Co(H2O)6)](SO4)2·2H2O, is isotypic with (C2H8N)2[Ni(H2O)6)](SO4)2·2H2O. The Co-O bond lengths in the [Co(H2O)6](2+) complex cation show very similar distances as in the related Tutton salt (NH4)2[Co(H2O)6)](SO4)2 [average 2.093 (17) Å], but are significantly longer than in the isotypic Ni(II) compound (Δd ≃ 0.04 Å). The cobalt cation reaches an overall bond-valence sum of 1.97 valence units. The S-O distances are nearly equal, ranging from 1.454 (4) to 1.470 (3) Å [mean 1.465 (12) Å]; however, the O-S-O angles vary clearly from 108.1 (2) to 110.2 (2)° [average bond angle 109.5 (9)°]. The non-coordinating water mol-ecules and di-methyl-ammonium cations connect the sulfate tetrahedra and the [Co(H2O)6](2+) octa-hedron via O-H⋯O and N-H⋯O hydrogen bonds of weak up to medium strength into a three-dimensional framework whereby the complex metal cations and sulfate anions are arranged in sheets parallel to (001).

| S-EPMC4438788 | biostudies-literature

Crystal structure of di-chlorido-bis-(methyl isonicotinate-κN)copper(II).

Project description:In the title compound, [CuCl2(C7H7NO2)2], the square-planar-coordinated Cu(II) ion lies on a centre of symmetry and is bonded to two monodentate methyl-isonicotinate ligands through their N atoms and by two chloride ligands. The mol-ecules pack in a herringbone pattern. Perpendicular to [100] there are weak inter-molecular C-H⋯Cl and C-H⋯O contacts. Along [100] there are infinite chains of edge-sharing octa-hedra linked through the chlorido ligands.

| S-EPMC4420097 | biostudies-literature

Crystal structure of bis-(N-methyl-N-phenyl-amino)-tris-ulfane.

Project description:The title compound, C14H16N2S3, crystallized with two independent mol-ecules [(1 a ) and (1 b )] in the asymmetric unit. Both mol-ecules display a pseudo-trans conformation. The two consecutive S-S bond lengths of the tris-ulfane unit of mol-ecule (1 a ) are 2.06 (3) and 2.08 (3) Å, and 2.08 (3) and 2.07 (2) Å for mol-ecule (1 b ). Torsion angles about each of the two S-S bonds are 86.6 (2) and 87.0 (2)° for (1 a ), and -84.6 (2) and -85.9 (2)° for (1 b ). The core atoms, viz. the N-S-S-S-N moiety, of the two mol-ecules superimpose well if one is inverted on the other, but the phenyl groups do not. Thus, the two units are essentially conformational enanti-omers. In mol-ecule (1 a ), the two phenyl rings are inclined to one another by 86.7 (3)°, and in mol-ecule (1 b ), by 81.1 (3)°. In the crystal, mol-ecules are linked via C-H⋯π inter-actions, forming sheets lying parallel to (010).

| S-EPMC4518933 | biostudies-literature

Crystal structure of 2-methyl-piperazine-1,4-diium bis-(hydrogen maleate).

Project description:In the title salt, C5H14N2 (2+)·2C4H3O4 (-), the asymmetric unit contains two independent 2-methyl-piperazinium dications, which comprise a racemic pair, and four hydrogen maleate monoanions. In the roughly planar hydrogen maleate anions, intra-molecular O-H⋯O hydrogen bonds generate S(7) rings. In the crystal, the four independent anions are linked to the 2-methyl-piperazinium cations through N-H⋯O hydrogen bonds, forming two-dimensional layered structures lying parallel to (001).

| S-EPMC4350694 | biostudies-literature

Crystal structure of 3,3'-biisoxazole-5,5'-bis(methyl-ene) dinitrate (BIDN).

Project description:The mol-ecular structure of the title energetic compound, C8H6N4O8, is composed of two planar isoxazole rings and two near planar alkyl-nitrate groups (r.m.s deviation = 0.006 Å). In the crystal, the mol-ecule sits on an inversion center, thus Z' = 0.5. The dihedral angle between the isoxazole ring and the nitrate group is 69.58 (8)°. van der Waals contacts dominate the inter-molecular inter-actions. Inversion-related rings are in close slip-stacked proximity, with an inter-planar separation of 3.101 (3) Å [centroid-centroid distance = 3.701 (3) Å]. The measured and calculated densities are in good agreement (1.585 versus 1.610 Mg m-3).

| S-EPMC5382641 | biostudies-literature

Crystal structure of bis-[4-(di-methyl-amino)-pyridinium] aqua-bis-(oxalato)oxidovanadate(IV) dihydrate.

Project description:The title organic-inorganic hybrid salt, (C7H11N2)2[V(C2O4)2O(H2O)]·2H2O, shows a distorted octa-hedral coordination environment for the vanadium(IV) atom in the anion (point group symmetry 2), with four O atoms from two symmetry-related chelating oxalate dianions and two O atoms in trans configuration from a coordinating water mol-ecule and a terminal vanadyl O atom. In the crystal, (001) layers of cations and anions alternate along [001]. The anionic layers are built up by inter-molecular O-H⋯O hydrogen bonds involving the coordinating and solvent water mol-ecules. The cationic layers are linked to the anionic layers via N-H⋯O hydrogen bonds between the pyridinium group and the non-coordinating O atoms of the oxalate group. The 4-(di-methyl-amino)-pyridinium cations are also engaged in π-π stacking with their anti-parallel neighbours [centroid-to-centroid distance = 3.686 (2) Å]. Considering all supra-molecular features, a three-dimensional network structure is accomplished.

| S-EPMC4992925 | biostudies-literature

Crystal structure of tris-(di-methyl-amido-?N)-bis-(di-methyl-amine-?N)-zirconium(IV) iodide.

Project description:Zirconium amides have become increasingly popular and useful due to their widespread use as precursors to other zirconium complexes and their use in the production of solid oxide fuel cells (SOFCs). Herein we report the mol-ecular structure of tris-(di-methyl-amido)-bis-(di-methyl-amine)-zirconium(IV) iodide, [Zr(C2H6N)3(C2H7N)2]I. The bond lengths and bond angles are consistent with a slightly distorted trigonal-bipyramidal coordination geometry around the metal atom. N?I contacts of 3.6153?(15) and 3.5922?(14)?Å are consistent with the presence of N-H?I inter-actions. These N-H?I inter-actions link the complex cations and iodide anions into extended chains that propagate parallel to the a axis.

| S-EPMC4704753 | biostudies-literature

Crystal structure of N,N'-bis-(4-methyl-phen-yl)di-thio-oxamide.

Project description:Two half mol-ecules of the title compound, C16H16N2S2, are present in the asymmetric unit and both mol-ecules are completed by crystallographic inversion centers at the mid-points of the central C-C bonds: the lengths of these bonds [1.538?(5) and 1.533?(5)?Å] indicate negligible electronic delocalization. The trans-di-thio-oxamide fragment in each mol-ecule is characterized by a pair of intra-molecular N-H?S hydrogen bonds. In the crystal, mol-ecules are linked by weak C-H..? inter-actions, generating a three-dimensional network.

| S-EPMC4384591 | biostudies-literature

Crystal structure of 1,2-bis-(2,6-di-methyl-phen-yl)-3-phenyl-guanidine.

Project description:In the title compound, C23H25N3, the dihedral angles between the planes of the benzene ring and the two substituent di-methyl-phenyl rings are 60.94 (7)° and 88.08 (7)°, and the dihedral angle between the planes of the two di-methyl-phenyl rings is 58.01 (7)°. In the crystal, weak C-H⋯N inter-actions exist between adjacent mol-ecules. One of the di-methyl-phenyl rings has a small amount of π-π overlap with the phenyl ring of an adjacent mol-ecule [centroid-to-centroid distance = 3.9631 (12) Å].

| S-EPMC4518950 | 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