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


General metadata

Identifiers :
local : FR-18008901306731-2021-06-24 external : doi:10.25666/DATAOSU-2021-06-24 , doi:10.1107/S2056989020002091
Description :
The title compound, C22H22O2S2, 1, represents an example of an ortho-vanillin-based functionalized di­thio­ether, which could be useful as a potential chelating ligand or bridging ligand for coordination chemistry. This di­thio­acetal 1 crystallizes in the ortho­rhom­bic 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 intra­molecular O—H...O and inter­molecular O—H...S hydrogen bonding.
Disciplines :
Keywords :

Dates :
Data acquisition : 2017
Data provision : 1 Apr 2020
Metadata record : Creation : 24 Jun 2021

Update periodicity : no update
Language : English (eng)
Additional information :
CCDC reference: 1983985
Audience : University: master, Research


Abhinav Raghuvanshi, Lena Knauer, Lydie Viau, Michael Knorr, Carsten Strohmann (2020): Crystal structure of 2-[bis(benzylsulfanyl)methyl]-6-methoxyphenol. IUCr. doi:10.25666/DATAOSU-2021-06-24

Administrative metadata

Data creators : Abhinav Raghuvanshi [1] [2], Lena Knauer [3], Lydie Viau [1] [2], Michael Knorr [1] [2], Carsten Strohmann [3]
Data collector : Stéphanie Boullanger [1] [2]
[1] : Institut UTINAM (UMR 6213) (Université de Franche-Comté)
[2] : Observatoire des Sciences de l'Univers - Terre, Homme, Environnement, Temps, Astronomie (UAR 3245) (Université de Franche-Comté)
[3] : Technische Universität Dortmund
Publisher : International Union of Crystallography
Science contact : Michael Knorr website e-mail
Projects and funders :
Access : available

Technical metadata

Formats : chemical/x-cif
Data acquisition methods :
Datatype : Dataset



dat@UBFC is the platform for the description of data from UBFC scientific research. It proposes a description of the digital data sets resulting from scientific research.

Université de Bourgogne, Université de Franche-Comté, UTBM, AgroSup Dijon, ENSMM, BSB, Arts des Metiers