Crystal and molecular structure of S-methyl(pentafluorosulfanyl)thiocarbamate

Simon G. Bott, Matthew Clark, Joseph S. Thrasher, Jerry L. Atwood

Research output: Contribution to journalArticle

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Abstract

The X-ray structure of S-methyl(pentafluorosulfanyl)thiocarbamate, SF5NHC(O)SCH3, has been determined from three-dimensional diffractometer data and refined by full-matrix least-squares techniques. The crystals are monoclinic:P21/m, a=5.008 (5), b=7.811 (2), c=9.348 (4) Å, β=99.08 (7)°, and Z=2; final R=0.046 for 517 observed reflections. The structure comprises hydrogen-bonded (NH⋯O) chains with the component monomers in the cis, cis-conformation, i.e., the arrangement of the nonhydrogen and nonfluorine atoms is nearly planar, the SF5 group and the O are in a cis position with respect to the C-NH bond, and the O and the CH3 group are in a cis position with respect to the C(O)-S bond. Theoretical methods including MNDO and molecular modeling were used to study the relative stabilities of the four possible conformations of SF5NHC(O)SCH3.

Original languageEnglish
Pages (from-to)187-196
Number of pages10
JournalJournal of Crystallographic and Spectroscopic Research
Volume17
Issue number2
DOIs
StatePublished - Apr 1 1987
Externally publishedYes

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