Nikulin Mikhail V, Voskoboynikov Alexander Z, Suponitsky Kyrill Yu
Acta Crystallogr Sect E Struct Rep Online. 2008 Nov 13;64(Pt 12):o2317. doi: 10.1107/S1600536808036210.
The title compound, 0.535C(28)H(21)NS.0.465C(28)H(21)NS, was synthesized by palladium-catalysed amination. The structure is composed of two isomeric mol-ecules, viz. 10-(2-methyl-4-phenyl-1H-inden-6-yl)-10H-phenothia-zine, and 10-(2-methyl-7-phenyl-1H-inden-5-yl)-10H-phenothia-zine, in the refined ratio 0.535 (12):0.465 (12). The isomers differ by the localization of the double bond in the cyclo-penta-diene ring. There are two sites in the structure that are occupied by the isomers. The respective isomers are occupationally disordered in each site, the refined proportions being 0.640 (6):0.360 (6) and 0.43 (1):0.57 (1). Moreover, each isomeric mol-ecule is chiral; due to the crystallographic centres of symmetry, the mol-ecules are also present in enanti-omeric pairs. The crystal structure is stabilized by weak π-π [C⋯C = 3.389 (2) Å] inter-actions.
标题化合物0.535C₂₈H₂₁NS·0.465C₂₈H₂₁NS通过钯催化胺化反应合成。其结构由两个异构体分子组成，即10-(2-甲基-4-苯基-1H-茚-6-基)-10H-吩噻嗪和10-(2-甲基-7-苯基-1H-茚-5-基)-10H-吩噻嗪，精制比例为0.535(12):0.465(12)。异构体的区别在于环戊二烯环中双键的位置。结构中有两个位置被异构体占据。各自的异构体在每个位置上存在占位无序，精制比例为0.640(6):0.360(6)和0.43(1):0.57(1)。此外，每个异构体分子都是手性的；由于晶体学对称中心，分子也以对映体对的形式存在。晶体结构通过弱π-π[C⋯C = 3.389(2) Å]相互作用得以稳定。
