Acta Crystallographica Section C

Crystal Structure Communications

Volume 60, Part 6 (June 2004)

fa1057 scheme

Acta Cryst. (2004). C60, o421-o426 [doi:10.1107/S0108270104008753]

Molecular conformation and supramolecular aggregation in four 2,3,4,5-tetrahydro-3,4-diphenylbenzothiazepines

M. Muthukumar, K. Thanikasalam, E. M. Mohamed, J. N. Low and C. Glidewell

Abstract: In (2RS,4RS)-1-acetyl-2,3,4,5-tetrahydro-2,4-diphenyl-1,5-benzothiazepine, C₂₃H₂₁NOS, (I), and (2RS,4RS)-1-chloroacetyl-2,3,4,5-tetrahydro-2,4-diphenyl-1,5-benzothiazepine,C₂₃H₂₀ClNOS, (II), the seven-membered rings have boat conformations, whereas in (2RS,4RS)-1-benzoyl-2,3,4,5-tetrahydro-2,4-diphenyl-1,5-benzothiazepine, C₂₈H₂₃NOS, (III), this ring has a conformation intermediate between the boat and twist-boat forms. The molecules of (I) are linked into isolated (16) dimers by two C-HO hydrogen bonds [HO = 2.41 and 2.47 Å, CO = 3.268 (3) and 3.336 (3) Å, and C-HO = 150 and 152°]. In (II), the molecules are again linked by two C-HO hydrogen bonds [HO = 2.42 and 2.48 Å, CO = 3.295 (3) and 3.364 (2) Å, and C-HO = 153 and 154°], forming chains of alternating (18) and (22) rings. Two C-HO hydrogen bonds [HO = 2.49 and 2.53 Å, CO = 3.347 (2) and 3.295 (2) Å, and C-HO = 150 and 138°] link the molecules of (III) into sheets containing alternating (22) and (30) rings. Re-examination of the published structure of (2RS,4RS)-2,3,4,5-tetrahydro-2,4-diphenyl-1,5-benzothiazepine shows that the molecules are linked by three C-H [bold pi] (arene) hydrogen bonds into a three-dimensional framework.

Formula: C₂₃H₂₁NOS, C₂₃H₂₀ClNOS and C₂₈H₂₃NOS

Online 22 May 2004


	Structure factor file (CIF format) (404.8 kbytes) Contains datablock I

	Structure factor file (CIF format) (216.5 kbytes) Contains datablock II

	Structure factor file (CIF format) (239.8 kbytes) Contains datablock III

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