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

In (2RS,4RS)-1-acetyl-2,3,4,5-tetrahydro-2,4-diphenyl-1,5-benzothiazepine, C(23)H(21)NOS, (I), and (2RS,4RS)-1-chloroacetyl-2,3,4,5-tetrahydro-2,4-diphenyl-1,5-benzothiazepine,C(23)H(20)ClNOS, (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, C(28)H(23)NOS, (III), this ring has a conformation intermediate between the boat and twist-boat forms. The molecules of (I) are linked into isolated R(2)(2)(16) dimers by two C-H.O hydrogen bonds [H.

(R)-2,3,4,5-Tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine and rac-5-benzoyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine: chains built from N-H... Sand C-H...pi(arene) hydrogen bonds.

Molecules of (R)-2,3,4,5-tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine, C(12)H(17)NS, are linked into spiral C(5) chains by a single N-H...