Abstract
Thailandepsin A [systematic name: (E)-(1S,5S,6R,9S,20R)-6-[(2S)-butan-2-yl]-5-hydroxy-20-[2-(methylsulfanyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-15-ene-3,8,18,21-tetraone], C23H37N3O6S3, is a newly reported [Wang et al. (2011). J. Nat. Prod. doi:10.1021/np200324x] bicyclic depsipeptide that has potent histone deacetylase inhibitory activity and broad-spectrum antiproliferative activity. The absolute configuration of thailandepsin A has been determined from the anomalous dispersion and the stereochemistry of all chiral C atoms. Intramolecular N—H⋯O and N—H⋯S hydrogen bonds occur. Intermolecular N—H⋯O and O—H⋯O hydrogen bonds are observed in the crystal structure.
Highlights
The absolute configuration of thailandepsin A has been determined from the anomalous dispersion and the stereochemistry of all chiral C atoms
H atoms treated by a mixture of independent and constrained refinement max = 0.35 e Å3
H atoms treated by a mixture of independent and constrained refinement w = 1/[σ2(Fo2) + (0.051P)2 + 0.7593P]
Summary
R factor = 0.027; wR factor = 0.071; data-to-parameter ratio = 15.3. Thailandepsin A [systematic name: (E)-(1S,5S,6R,9S,20R)-6[(2S)-butan-2-yl]-5-hydroxy-20-[2-(methylsulfanyl)ethyl]-2oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-15-ene3,8,18,21-tetraone], C23H37N3O6S3, is a newly reported [Wang et al (2011). Doi:10.1021/np200324x] bicyclic depsipeptide that has potent histone deacetylase inhibitory activity and broad-spectrum antiproliferative activity. The absolute configuration of thailandepsin A has been determined from the anomalous dispersion and the stereochemistry of all chiral C atoms. Intramolecular N—H O and N—H S hydrogen bonds occur. H O hydrogen bonds are observed in the crystal structure. H atoms treated by a mixture of independent and constrained refinement max = 0.35 e Å3. Symmetry codes: (i) x þ 2; y 12; z þ 32; (ii) x þ 32; y; z 12
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