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

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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—H…O hydrogen bonds [H…O = 2.41 and 2.47 Å, C…O = 3.268 (3) and 3.336 (3) Å, and C—H…O = 150 and 152°]. In (II), the mol­ecules are again linked by two C—H…O hydrogen bonds [H…O = 2.42 and 2.48 Å, C…O = 3.295 (3) and 3.364 (2) Å, and C—H…O = 153 and 154°], forming chains of alternating (18) and (22) rings. Two C—H…O hydrogen bonds [H…O = 2.49 and 2.53 Å, C…O = 3.347 (2) and 3.295 (2) Å, and C—H…O = 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…(arene) hydrogen bonds into a three-dimensional framework.

Document Type: Research Article

DOI: http://dx.doi.org/10.1107/S0108270104008753

Publication date: June 1, 2004

bsc/ayc/2004/00000060/00000006/art00040
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