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Crystal structures of methyl 3-(4-isopropylphenyl)-1-methyl-1,2,3,3a,4,9b-hexahydrothiochromeno[4,3-b]pyrrole-3a-carboxylate, methyl 1-methyl-3-(o-tolyl)-1,2,3,3a,4,9b-hexahydrothiochromeno[4,3-b]pyrrole-3a-carboxylate and methyl 1-methyl-3-(o-tolyl)-3,3a,4,9b-tetrahydro-1H-thiochromeno[4,3-c]isoxazole-3a-carboxylate
In the title compounds, C(23)H(27)NO(2)S, (I), and C(21)H(23)NO(2)S, (II), the pyrrole rings have envelope conformations with the C atom substituted by the benzene ring as the flap. In the third title compound, C(20)H(21)NO(3)S, (III), the isoxazole ring has a twisted conformation on the C—C bond su...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4459360/ https://www.ncbi.nlm.nih.gov/pubmed/26090125 http://dx.doi.org/10.1107/S2056989015008063 |
Sumario: | In the title compounds, C(23)H(27)NO(2)S, (I), and C(21)H(23)NO(2)S, (II), the pyrrole rings have envelope conformations with the C atom substituted by the benzene ring as the flap. In the third title compound, C(20)H(21)NO(3)S, (III), the isoxazole ring has a twisted conformation on the C—C bond substituted by the benzene ring and the carboxylate group. In all three compounds, the thiopyran ring has a half-chair conformation. The mean plane of the pyrrole ring is inclined to the mean plane of the thiopyran ring by 57.07 (9), 58.98 (9) and 60.34 (12)° in (I), (II) and (III), respectively. The benzene rings are inclined to one another by 73.26 (10)° in (I), 65.781)° in (II) and 63.37 (13)° in (III). In the crystals of all three compounds, there are no classical hydrogen bonds present. Only in the crystal of compound (I) are molecules linked by a pair of C—H⋯π interactions, forming inversion dimers. The isopropyl group in compound (I) is disordered over two sets of sites and has a refined occupancy ratio of 0.586 (13):0.414 (13). |
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