Crystal and Molecular Structure of 4-t-Butyl-5-cyano-2-phenyl-1-thioxo-7-thia-1-phosphabicyclo[2.2.1]hept-2-ene
- 1 July 1984
- journal article
- research article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 57 (7) , 1985-1989
- https://doi.org/10.1246/bcsj.57.1985
Abstract
The crystal and molecular structures of the title compound were determined by means of X-ray diffraction. Crystal data: C16H18NS2P, Mr=319.4, triclinic, a=12.731(2), b=13.143(1), c=12.483(1) Å, α=102.39(1), β=104.34(1), γ=117.96(1)°, V=1648.6 Å3, space group P\barl, Dm=1.30, Dx=1.287 g cm−3, Z=4, μ=4.02 cm−1 (Mo Kα). The structure was solved by the direct method and refined by the block-diagonal least-squares method to R=0.082 for 4495 observed reflections. The bond distances and angles are in good agreement with the ordinary values except for the P–S–C bridged angle of 82.5°. An asymmetric unit contains two crystallographically independent molecules, which are rotational isomers along the P–C bond.Keywords
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