AI Article Synopsis

  • The compound CHClNO has two independent molecules in its asymmetric unit, each with distinct conformations of various rings.
  • Both molecules feature an internal C-H⋯N hydrogen bond and display disordered oxygen atoms in the nitro groups and a chlorine atom.
  • The molecules are interconnected by C-H⋯O and C-H⋯π hydrogen bonds, resulting in a three-dimensional supra-molecular structure.

Article Abstract

The title compound, CHClNO, crystallized with two independent mol-ecules ( and ) in the asymmetric unit. In both mol-ecules, the pyran and pyridine rings adopt envelope and chair conformations, respectively. The conformation of the pyrrolidine and cyclo-pentene rings differ in the two mol-ecules; twisted and flat, respectively, in mol-ecule , but envelope and twisted, respectively, in mol-ecule . In both mol-ecules, there is a C-H⋯N intra-molecular hydrogen bond present. In both mol-ecules, the oxygen atoms of the nitro groups are disordered as is the chlorine atom in mol-ecule . In the crystal, the mol-ecules are linked by C-H⋯O hydrogen bonds, forming chains along [010], and by C-H⋯π inter-actions. The and mol-ecules are also linked by a number of C-H⋯π inter-actions, resulting in the formation a supra-molecular three-dimensional structure. In mol-ecule , the nitro group oxygen atoms are disordered over two positions with refined occupancy ratios of the nitro group oxygen atoms O3 and O4 in 0.59 (2):0.41 (2) while in molecule one of the nitro O atoms is disordered over two positions with a refined occupancy ratio of 0.686 (13):0.314 (13) and the chlorine atoms is disordered over two positions with a refined occupancy ratio of 0.72 (3):0.28 (3).

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6362633PMC
http://dx.doi.org/10.1107/S2056989019000975DOI Listing

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