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Crystal structure and Hirshfeld analysis of diethyl (2E,2′E)-3,3′-[1-(8-phenylisoquinolin-1-yl)-1H-indole-2,7-diyl]diacrylate
The molecule of title compound, C(33)H(28)N(2)O(4), comprises an indole unit (A), an isoquinoline moiety (B) and a benzene ring (C). The dihedral angles between these groups are A/B = 57.47 (1), A/C = 18.48 (1) and B/C = 57.97 (1) °. The ethyl acrylate group at the 2-position is nearly co-planar w...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8423018/ https://www.ncbi.nlm.nih.gov/pubmed/34584757 http://dx.doi.org/10.1107/S2056989021007829 |
Sumario: | The molecule of title compound, C(33)H(28)N(2)O(4), comprises an indole unit (A), an isoquinoline moiety (B) and a benzene ring (C). The dihedral angles between these groups are A/B = 57.47 (1), A/C = 18.48 (1) and B/C = 57.97 (1) °. The ethyl acrylate group at the 2-position is nearly co-planar with the indole unit [3.81 (2)°], while that at the 7-position is distinctly non-coplanar [52.64 (1)°]. Intramolecular π–π interactions between the indole unit and benzene ring help to establish the clip-shaped conformation of the molecule. In the crystal, the molecules are assembled into two-dimensional layers via C—H⋯O hydrogen bonds, π–π and C—H⋯π interactions. Hirshfeld surface analysis illustrates that the greatest contributions are from H⋯H (63.2%), C⋯H/H⋯C (15.4%) and O⋯H/H⋯O (14.8%) contacts. The terminal C(2)H(5) group of one of the ethyl acrylate side chains is disordered over two positions of equal occupancy. |
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