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Alessandro Rodrigues, Paulo R. Olivato, Julio Zukerman-Schpector, Roberto Rittner

Self-association and stereochemistry study of (5R)-4-methyl-5-phenyl-1,3,4-oxadiazinan-2-one

Keywords: Infrared spectroscopy, 13C NMR spectroscopy, Oxadiazinone, Single crystal structure analysis, X-ray diffraction

C₁₀H₁₂N₂O₂, M_r = 191.21, P2₁, a = 5.5771(7), b = 27.841(3), c = 6.906(1) Å, β = 111.937(9)°, Z = 4, R₁ = 0.0462. The two independent molecules in the asymmetric unit are linked through two very strong quasi centro-symmetric hydrogen bonds. The oxadiazinone rings, of both molecules, show the pyramidal inversion at N-4 nitrogen, thus resulting in a C_(R)N_(S)—C_(R)N_(R) diastereomeric pair. The analysis of the IR N-H stretching band (in the solid and in carbon tetrachloride solution) and the ¹³C NMR experiment at low temperature are in agreement with the X-ray crystal structure.

Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0044-2968
Volume: 221, 03/2006
Pages: 226 - 230

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