Vishnupriya R, Venkateshan M, Suresh J, Sumesh R V, Kumar R Ranjith, Lakshman P L Nilantha
Department of Physics, The Madura College, Madurai - 625 011, India.
Department of Physics, The Madura College, Madurai 625 011, India.
Acta Crystallogr E Crystallogr Commun. 2019 Jan 11;75(Pt 2):189-193. doi: 10.1107/S2056989019000112. eCollection 2019 Feb 1.
The asymmetric unit of the title compound, CHClNOS, contains two independent mol-ecules ( and ). 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 but only 7.06 (17)° in mol-ecule . 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 has a twisted conformation on the N-C fused bond and an envelope conformation in mol-ecule 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 mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an (8) ring motif. These dimers are linked to the 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 [Spek (2015 ▸). Acta Cryst. C71, 9-18]. The solvent formula mass and unit-cell characteristics were not taken into account during refinement.
标题化合物CHClNOS的不对称单元包含两个独立的分子( 和 )。它们在4-甲氧基苯基环相对于喹啉部分吡啶环的取向上存在本质差异;在分子 中,该二面角为37.01 (18)°,而在分子 中仅为7.06 (17)°。在两个分子中,异喹啉单元的环己酮环均具有半椅式构象。在吡咯并噻唑环体系中,分子 中的吡咯环在N-C稠合键上具有扭曲构象,而在分子 中具有信封式构象,以N原子为翼瓣。两个分子的噻唑环在N-C稠合键上均具有扭曲构象。在晶体中, 分子通过N-H⋯O氢键对相连,形成具有 (8)环模式的反演二聚体。这些二聚体通过N-H⋯N氢键和一系列C-H⋯O氢键与 分子相连,形成平行于(101)平面的层。这些层通过C-H⋯π相互作用和偏移π-π相互作用[中心间距离 = 3.427 (1) Å]相连,形成超分子框架。使用 中的SQUEEZE程序[Spek (2015 ▸). Acta Cryst. C71, 9-18]去除了高度无序的溶剂分子区域对散射的贡献。在精修过程中未考虑溶剂化学式质量和晶胞特征。