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3-(1H-Indol-3-yl)-2-(2-nitrobenzenesulfonamido)propanoic acid including an unknown solvate
In the title compound, C(17)H(15)N(3)O(6)S, which crystallized with highly disordered methanol and/or water solvent molecules, the dihedral angle between the the indole and benzene ring systems is 5.3 (2)°, which allows for the formation of intramolecular π–π stacking interactions [centroid–centr...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3393288/ https://www.ncbi.nlm.nih.gov/pubmed/22807845 http://dx.doi.org/10.1107/S1600536812023446 |
Sumario: | In the title compound, C(17)H(15)N(3)O(6)S, which crystallized with highly disordered methanol and/or water solvent molecules, the dihedral angle between the the indole and benzene ring systems is 5.3 (2)°, which allows for the formation of intramolecular π–π stacking interactions [centroid–centroid separations = 3.641 (3) and 3.694 (3) Å] and an approximate overall U-shape for the molecule. In the crystal, dimers linked by pairs of N(s)—H⋯O(c) (s = sulfonamide and c = carboxylate) hydrogen bonds generate R (2) (2)(10) loops, whereas N(i)—H⋯π (i = indole) interactions lead to chains propagating in [100] or [010]. Together, these lead to a three-dimensional network in which the solvent voids are present as intersecting (two-dimensional) systems of [100] and [010] channels. The title compound was found to contain a heavily disordered solvent molecule, which could be methanol or water or a mixture of the two. Due to its uncertain nature and the unresolvable disorder, the data were processed with the SQUEEZE option in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155], which revealed 877.8 Å(3) of solvent-accessible volume per unit cell and 126 electron-units of scattering density or 109.7 Å(3) (16 electron units) per organic molecule.. This was not included in the calculations of overall formula weight, density and absorption coefficient. |
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