As a matter of curiosity, we consequently decided to undertake the crystal structure determinations of the two possible (1,3- and 1,4-) dithiane tetraoxides and the unique 1,3,5-trithiane hexaoxide. Never explored, however, was the nature of the C-H⋯O interactions likely to be found in the unsubstituted compound itself. Focusing on those compounds with significant shifts of the polar methine hydrogen in the 1H-NMR spectra, their crystal structure determinations clearly demonstrated the formation of intramolecular hydrogen bonds (Harlow et al., 1984 ▸). The chemistry and NMR/IR spectroscopic information of a wide variety of compounds were reported in a number of papers (see Li & Sammes, 1983 ▸, and references therein). The phase 1 crystal studied was non-merohedrally twinned. A 1H NMR spectrum of the compound dissolved in DMSO shows a singlet of 8H at δ 3.677 which indicates that the C-H bonds are only moderately polarized by the single adjacent –SO 2– moiety: strongly polarized C-H bonds have δ values in the 5–6 range. While none of the H⋯O contacts is particularly short (all are greater than 2.5 Å), each molecule has 32 such contacts that form an extensive intermolecular network. In both phases, examination of the potential C-H⋯O hydrogen bonds around each of the independent oxygen atoms (one axial and the other equatorial) shows the general O⋯H patterns to be quite similar with each oxygen atom in contact with four neighboring H atoms, and each H atom contacting two neighboring O atoms. In this phase, the molecule sits on an inversion center and the molecules within the unit cell adopt quite different orientations. The molecule adopts 2/ m symmetry and all of the molecules are related by translation and thus have the same orientation. All rights reserved.The crystal structures of two crystalline phases of 1,4-dithiane 1,1,4,4-tetraoxide, C 4H 8O 4S 2, have been determined in order to examine the nature of possible intermolecular hydrogen bonds. IMPORTANT: You must include your IP address, otherwise we won't know which address to unblock! You can check your actual IP address (as seen by the outside world) using a free service such as Ĭopyright © 2022 CrystalMaker Software Ltd. Please contact us to request that we unblock your access. Have we made a mistake? If you believe we have mistakenly blocked your access, we apologise. You, or another user with the same IP address, has been detected posting spam, attempting to hack this site, or making a denial-of-service attempt. So please purchase the appropriate licence(s) from us, and delete any stolen software from your computer. Without this income there would be no software. We rely on software sales to fund our research and development. You, or another user with the same IP address, has been detected using an illegal, stolen ("hacked") copy of our software.ĭo not use stolen or "hacked"/"cracked" software: it's illegal - and it's seriously uncool: nobody likes a cheat. Access Denied You are forbidden to access this website because: Either:
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