Abstract
The crystal structure of the title compound, C12H11NS, features parallel chains of alternating N—H⋯S hydrogen-bonded mirror-image conformers along [10]. The molecular conformation is that of an envelope, with all of the framework atoms except one close to a mean plane (rms deviation 0.054 Å); one C atom of the cyclohexenethione ring forms the envelope flap, which makes a dihedral angle of 48.6 (1)° with the rest of the molecule. There is a π–π* interaction between pairs of enantiomers in adjacent chains; the distance between parallel planes is 3.466 (1) Å.
Highlights
The crystal structure of the title compound, C12H11NS, features parallel chains of alternating N—H S hydrogenbonded mirror-image conformers along [101]
The molecular conformation is that of an envelope, with all of the framework atoms except one close to a mean plane
The reaction mixture was poured into 150 ml of chilled water and the orange suspension was extracted with CHCl3 (3 x 80 ml)
Summary
W. Adam Phelan, Maria Ngu-Schwemlein,‡ Frank R. Key indicators: single-crystal X-ray study; T = 90 K; mean (C–C) = 0.002 Å; R factor =. 0.033; wR factor = 0.087; data-to-parameter ratio = 25.8. The crystal structure of the title compound, C12H11NS, features parallel chains of alternating N—H S hydrogenbonded mirror-image conformers along [101]. The molecular conformation is that of an envelope, with all of the framework atoms except one close to a mean plane 0.054 Å); one C atom of the cyclohexenethione ring forms the envelope flap, which makes a dihedral angle of 48.6 (1) with the rest of the molecule. There is a –* interaction between pairs of enantiomers in adjacent chains; the distance between parallel planes is 3.466 (1) Å
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