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solution at room temperature, with minor contribution of the
imine form (3%). On the other hand, the crystalline solid consist
of the imine tautomer – with the tautomeric proton attached to
the endocyclic nitrogen atom –, and a preferred cisoid conforma-
tion – the dihedral angles around the NexoAC bonds amount
5.5(2) and 10.9(2) degrees – with the phosphorous on the same
side of the endocyclic sulfur atoms.
5. Supplementary data
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Crystallographic data for the structure reported in this paper
have been deposited with the Cambridge crystallographic data
center as supplementary publication No. CCDC-709116 (C12H11
-
N4OPS2). Copies of the data can be obtained free of charge on appli-
cation to CCDC.12 Union Road Cambridge CB2 1EZ UK (fax: C441223
336033; e-mail: deposit@ccdc.cam.ac.uk). 1H, 13C and 31P NMR
spectra for the title compound are given in Figs. S1–S8. Infrared
and mass spectra are showed in Figs. S9–S11. The crystallographic
data, condition and some feature of the structure are listed in Table
S1 (Supporting information). Atomic coordinates, equivalent isotro-
pic displacement coefficients, and anisotropic displacement param-
eters are given in Tables S1–S4. Hydrogen coordinates and the whole
geometrical parameters derived from the X-ray analysis are given in
table format (Tables S5–S7).
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