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6-Amino-8-(2-bromo-phen-yl)-1,7,8,8a-tetrahydro-3H-isothio-chromene-5,7,7-tricarbonitrile dimethyl-formamide solvate.

ABSTRACT: In the title compound, C(18)H(13)BrN(4)S·C(3)H(7)NO, the thio-pyran ring and the adjacent six-numbered ring adopt distorted boat conformations. The mol-ecules, lying about inversion centers, form hydrogen-bonded dimers involving one of the H atoms on the amino group with the N atom of a cyano group of an adjacent mol-ecule, resulting in a 12-membered ring system [R(2) (2)(12) ring motif]. The other H atom of the amino group forms an inter-molecular hydrogen bond with the O atom of the dimethyl-formamide (DMF) mol-ecule. Another lone pair of electrons on the same carbonyl O atom of DMF mol-ecule forms a non-classical C-H?O inter-molecular hydrogen bond, resulting in a chain of mol-ecules.

SUBMITTER: Zhang HY 

PROVIDER: S-EPMC2971116 | biostudies-other | 2009

REPOSITORIES: biostudies-other

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6-Amino-8-(2-bromo-phen-yl)-1,7,8,8a-tetrahydro-3H-isothio-chromene-5,7,7-tricarbonitrile dimethyl-formamide solvate.

Zhang Hai-Yan HY   Wu Jian-Rong JR   Wang Xiang-Shan XS  

Acta crystallographica. Section E, Structure reports online 20091003 Pt 11

In the title compound, C(18)H(13)BrN(4)S·C(3)H(7)NO, the thio-pyran ring and the adjacent six-numbered ring adopt distorted boat conformations. The mol-ecules, lying about inversion centers, form hydrogen-bonded dimers involving one of the H atoms on the amino group with the N atom of a cyano group of an adjacent mol-ecule, resulting in a 12-membered ring system [R(2) (2)(12) ring motif]. The other H atom of the amino group forms an inter-molecular hydrogen bond with the O atom of the dimethyl-f  ...[more]

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