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>X-Ray Diffraction Study of the Crystal Structure of 2-Phenyl-(2-hydroxyethylthio)methyl-cyclohexanone, a Candidate Prodrug of the Cytotoxin E-2-Benzylidenecyclohexanone
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X-Ray Diffraction Study of the Crystal Structure of 2-Phenyl-(2-hydroxyethylthio)methyl-cyclohexanone, a Candidate Prodrug of the Cytotoxin E-2-Benzylidenecyclohexanone
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机译：X-Ray Diffraction Study of the Crystal Structure of 2-Phenyl-(2-hydroxyethylthio)methyl-cyclohexanone, a Candidate Prodrug of the Cytotoxin E-2-Benzylidenecyclohexanone
This investigation describes the synthesis and X-ray diffraction study of the crystal structure of a novel prodrug 2-[phenyl-(2-hydroxyethylthio)methyl]cyclohexanone (2). Compound 2 was prepared by the reaction between E-2-benzylidenecyclohexanone (1) and 2-mercaptoethanol. The structure of 2 was determined by single crystal X-ray diffraction and H-1 NMR spectroscopy. The crystal of 2 is monoclinic, space group is P2(1)/c with unit cell parameters a = 9.2098(7) angstrom, b = 22.1518(17) angstrom, c = 7.3455(5) angstrom, beta = 112.816(3)degrees, Z = 4, R-1 = 0.066, and wR(2) = 0.209 (F (2)). The cyclohexyl ring assumes the chair conformation, while the two stereogenic centres at carbon atoms C6 and C7 display the S and R stereochemistry, respectively. In addition, hydrogen bonding is observed between the O2-H hydrogen and O1 oxygen atoms.
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