3-(1H-Indol-3-yl)-2-(2-nitro-benzene-sulfonamido)-propanoic acid including an unknown solvate.

ABSTRACT: In the title compound, C(17)H(15)N(3)O(6)S, which crystallized with highly disordered methanol and/or water solvent mol-ecules, the dihedral angle between the the indole and benzene ring systems is 5.3?(2)°, which allows for the formation of intra-molecular ?-? stacking inter-actions [centroid-centroid separations = 3.641?(3) and 3.694?(3)?Å] and an approximate overall U-shape for the mol-ecule. In the crystal, dimers linked by pairs of N(s)-H?O(c) (s = sulfonamide and c = carboxyl-ate) hydrogen bonds generate R(2) (2)(10) loops, whereas N(i)-H?? (i = indole) inter-actions lead to chains propagating in [100] or [010]. Together, these lead to a three-dimensional network in which the solvent voids are present as inter-secting (two-dimensional) systems of [100] and [010] channels. The title compound was found to contain a heavily disordered solvent mol-ecule, 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 mol-ecule.. This was not included in the calculations of overall formula weight, density and absorption coefficient.

SUBMITTER: Khan IU 

PROVIDER: S-EPMC3393288 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature