Acta Crystallographica, Section C: Crystal Structure Communications p. o1-o5 (2011)
Update date:2022-07-29
Topics:
Simmons, Trevor R.
Pickett, Christopher J.
Wright, Joseph A.
A new synthetic route to 2,2-bis(sulfanylmethyl)propane-1,3-diol, (II), is described starting from the commercially available 2,2-bis(hydroxymethyl) propane-1,3-diol. The structures of two intermediates on this route are described. 5,5-Dimethenyl-2,2-dimethyl-1,3-dioxane bis(thiocyanate) (systematic name: {[5-(cyanosulfanyl)-2,2-dimethyl-1,3-dioxan-5-yl]sulfan-yl}formo-nitrile), C10H14N2O2S2, (X), crystallizes in the space group P21/c with no symmetry relationship between the two thio-cyanate groups. There is a short intra-molecular N...S contact for one thio-cyanate group, while the second group is positioned such that this type of interaction is not possible. 1,3-(Hydroxymethyl)propane-1,3- diyl bis(thiocyanate), C7H10N2O 2S2, (XI), also features a single short N...S contact in the solid state. Hydrogen bonding between two mol-ecules of compound (XI) results in the formation of dimers in the crystal, which are then linked together by a second hydrogen-bond interaction between the dimers. In addition, the structures of two inter-mediates from an unsuccessful alternative synthesis of (II) are reported. 2,2-Bis(chloromethyl)propane-1,3-diol, C5H 10Cl2O2, (VI), crystallized as an inversion twin with a minor twin fraction of 0.43 (6). It forms a zigzag structure as a result of intermolecular hydrogen bonding. The structure of 9,9-di-methyl-2,4,8, 10-tetraoxa-3λ4-thiaspiro-[5.5]undecan-3-one, C 8H14O5S, (VII), shows evidence for a weak S...O contact with a distance of 3.2529 (11) A.
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