TITLE

The absence of nitrone form in re-determined crystal structure of 2-hydroxyimino-3-methyl-4-nitro-2,5-dihydrothiophene 1,1-dioxide

AUTHOR(S)
Chekhlov, A.
PUB. DATE
March 2005
SOURCE
Journal of Structural Chemistry;Mar2006, Vol. 46 Issue 2, p376
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Crystal and molecular structures of 2-hydroxyimino-3-methyl-4-nitro-2,5-dihydrothiophene-1,1-dioxide C5H6N2O5S (I) have been re-determined by single crystal X-ray diffraction analysis. The structure of I (space group P212121, a = 6.124(1) Å, b = 9.205(2) Å, c = 14.884(3) Å, Z = 4) was solved by the direct method and refined anisotropically in the full-matrix approximation to R = 0.064 using all 1756 measured independent reflections (automated diffractometer CAD-4, λCu K α, anomalous scattering taken into account). This study proves that the compound I contains a disordered group H-O-N=C, but not the isomeric nitrone group O←N(H)=C, as it has been concluded by the workers who pioneered single crystal X-ray diffraction study of I and erroneously took the second low-occupied oxygen position of the disordered hydroxyimine group for H at N atom.
ACCESSION #
21055203

 

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