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(6aS,11aR,11cS)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1H,4H-benzo[de]anthracen-3a-ium chloride hemihydrate.

ABSTRACT: The title compound, C(15)H(23)N(2)S(+)·Cl(-)·0.5H(2)O, was prepared from (6aS,11aR,11cS)-2,3,5,6,6a,7,11,11a,11b,11c-deca-hydro-3a,7a-diaza-1H,4H-benzo[de]anthracene-8-one (sophocarpine) and Lawesson's reagent. The thione-substituted ring is in an envelope conformation and the three other six-membered rings are in chair conformations. In the crystal, anions and cations are linked by N-H?Cl and weak C-H?Cl hydrogen bonds. One 0.5-occupancy solvent water mol-ecule lies on a twofold rotation axis and another 0.25-occupancy solvent water mol-ecule is in a general position. The H atoms of these water mol-ecules were not located or included in the refinement.

SUBMITTER: Wang L

PROVIDER: S-EPMC3151885 | biostudies-other | 2011 Jul

REPOSITORIES: biostudies-other

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(6aS,11aR,11cS)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1H,4H-benzo[de]anthracen-3a-ium chloride hemihydrate.

Wang Liang L Zhang Chun-Mei CM Guo Jun-Xiang JX Wu Qiu-Ye QY Hu Hong-Gang HG

Acta crystallographica. Section E, Structure reports online 20110618 Pt 7

The title compound, C(15)H(23)N(2)S(+)·Cl(-)·0.5H(2)O, was prepared from (6aS,11aR,11cS)-2,3,5,6,6a,7,11,11a,11b,11c-deca-hydro-3a,7a-diaza-1H,4H-benzo[de]anthracene-8-one (sophocarpine) and Lawesson's reagent. The thione-substituted ring is in an envelope conformation and the three other six-membered rings are in chair conformations. In the crystal, anions and cations are linked by N-H⋯Cl and weak C-H⋯Cl hydrogen bonds. One 0.5-occupancy solvent water mol-ecule lies on a twofold rotation axis a ...[more]

PMID: 21837131

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