Abstract
The asymmetric unit of the title compound, C34H28ClN3O3S, contains two independent mol-ecules (A and B). They differ essentially in the orientation of the 4-meth-oxy-phenyl ring with respect to the pyridine ring of the quinoline moiety; this dihedral angle is 37.01 (18)° in mol-ecule A but only 7.06 (17)° in mol-ecule B. In both mol-ecules, the cyclo-hexa-none ring of the iso-quinoline unit has a half-chair conformation. In the pyrrolo-thia-zole ring system, the pyrrolo ring in mol-ecule A has a twisted conformation on the N-C fused bond and an envelope conformation in mol-ecule B with the N atom as the flap. The thia-zole rings of both mol-ecules have twisted conformations on the N-C fused bond. In the crystal, the A mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif. These dimers are linked to the B mol-ecules by an N-H⋯N hydrogen bond and a series of C-H⋯O hydrogen bonds, forming layers lying parallel to the (101) plane. The layers are linked by C-H⋯π inter-actions and offset π-π inter-actions [inter-centroid distance = 3.427 (1) Å], forming a supra-molecular framework. The contribution to the scattering from a region of highly disordered solvent mol-ecules was removed with the SQUEEZE routine in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18]. The solvent formula mass and unit-cell characteristics were not taken into account during refinement.
Highlights
The asymmetric unit of the title compound, C34H28ClN3O3S, contains two independent molecules (A and B)
In the pyrrolothiazole ring system, the pyrrolo ring in molecule A has a twisted conformation on the N—C fused bond and an envelope conformation in molecule B with the N atom as the flap
The A molecules are linked by pairs of N—HÁ Á ÁO hydrogen bonds, forming inversion dimers with an R22(8) ring motif
Summary
Pyrazolo (Siminoff et al, 1973; Zheng et al, 2006) quinoline ring systems are a privileged class of nitrogen-containing heterocycles endowed with significant biological activities. Quinoline derivatives have been reported to possess many interesting pharmacological activities and they are characteristic components of a large number of biologically active compounds. The wide spectrum of biological effects of these kind of compounds includes anti-viral (Billker et al, 1998; Roma et al, 2000; Chen et al, 2001), and antifungal (Vargas et al, 2003; Singh et al, 1996) agents. In view of their significance, the primary goal of the X-ray diffraction analysis of the title compound was to obtain detailed information on the structural conformation that may be useful in understanding the chemical reactivity of such compounds
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