Acta Crystallographica Section C

Volume 65, Part 11 (November 2009)

organic compounds

 

rac-5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine and rac-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

T. Kanagasabapathy, P. Krishnaswamy and J. Ramasubbu

Abstract: rac-5-Diphenylacetyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine, C₂₆H₂₇NOS, (I), and rac-5-formyl-2,2,4-trimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine, C₁₃H₁₇NOS, (II), are both characterized by a planar configuration around the heterocyclic N atom. In contrast with the chair conformation of the parent benzothiazepine, which has no substituents at the heterocyclic N atom, the seven-membered ring adopts a boat conformation in (I) and a conformation intermediate between boat and twist-boat in (II). The molecules lack a symmetry plane, indicating distortions from the perfect boat or twist-boat conformations. The supramolecular architectures are significantly different, depending in (I) on C-HO interactions and intermolecular SS contacts, and in (II) on a single aromatic - stacking interaction.

Formula: C₂₆H₂₇NOS and C₁₃H₁₇NOS

	Structure factor file (CIF format) (247.8 kbytes) [ doi:10.1107/S0108270109036646/gd3302Isup2.hkl ] Contains datablock I
	Structure factor file (CIF format) (194.8 kbytes) [ doi:10.1107/S0108270109036646/gd3302IIsup3.hkl ] Contains datablock II

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