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A new monoclinic polymorph of 3-diethylamino-4-(4-methoxyphenyl)-1,1-dioxo-4H-1λ(6),2-thiazete-4-carbonitrile
A new monoclinic form of the title compound, C(14)H(17)N(3)O(3)S, has been found upon slow crystallization from water. Another monoclinic form of the compound was obtained previously from a mixture of dichloromethane and diethyl ether [Clerici et al. (2002 ▶). Tetrahedron, 58, 5173–5178]. Both pha...
Autores principales: | , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3007251/ https://www.ncbi.nlm.nih.gov/pubmed/21588342 http://dx.doi.org/10.1107/S1600536810027558 |
Sumario: | A new monoclinic form of the title compound, C(14)H(17)N(3)O(3)S, has been found upon slow crystallization from water. Another monoclinic form of the compound was obtained previously from a mixture of dichloromethane and diethyl ether [Clerici et al. (2002 ▶). Tetrahedron, 58, 5173–5178]. Both phases crystallize in space group P2(1)/n with one molecule in the asymmetric unit. The formally single exocyclic C—N bond that connects the –NEt(2) unit with the thiazete ring is considerably shorter than the adjacent, formally double, endocyclic C=N bond. This is likely to be due to the extended conjugated system between the electron-donor diethylammine fragment and the electron-withdrawing sulfonyl group. In the newly discovered polymorph, the methoxy group is rotated by almost 180° around the phenyl–OCH(3) bond, resulting in a different molecular conformation. |
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