Abstract

The title compound, C34H24Cl4N4O8S, is a linear penta­cyclic system formed of two substituted benzoxazinyl groups fused to 2-n-butyl­tetra­hydro­thio­phene. The oxazine ring, which is fused to the n-butyl-substituted side of the thio­phene ring, is in a boat conformation. The other fused oxazine ring and the tetra­hydro­thiene ring are each in an envelope conformation. The bridgehead C atom α to both the S and N atoms forms the flap of each envelope. This results in a twist of the penta­cyclic system such that the dihedral angle between the terminal dichloro­benzene rings is 82.92 (8)°. In the crystal, inversion-related mol­ecules form a weakly hydrogen-bonded dimer, with two C—H⋯O inter­actions between an H atom on the oxazine ring and an amide O atom. Additionally, C—H⋯O inter­actions occur between an H atom on a screw-related nitro­benzene ring and an O atom on the nitro­benzene ring of one mol­ecule. One of the Cl atoms and the butyl group are disordered over two sets of sites with occupancy ratios of 0.94 (2):0.06 (2) and 0.624 (4):0.376 (4), respectively.

Highlights

  • The title compound, C34H24Cl4N4O8S, is a linear pentacyclic system formed of two substituted benzoxazinyl groups fused to 2-n-butyltetrahydrothiophene

  • The oxazine ring, which is fused to the n-butyl-substituted side of the thiophene ring, is in a boat conformation

  • The other fused oxazine ring and the tetrahydrothiene ring are each in an envelope conformation

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Summary

Structure Reports

Key indicators: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.004 Å; disorder in main residue; R factor = 0.045; wR factor = 0.123; data-to-parameter ratio = 17.3

Crystal data
Data collection
Mo K radiation
Special details
Full Text
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