Acta Cryst. (2014). C70, 332-337 [ doi:10.1107/S2053229614003568 ]
Abstract: In the structure of (6R*,11R*)-5-acetyl-11-ethyl-6,11-dihydro-5H-dibenzo[b,e]azepine-6-carboxylic acid, C19H19NO3, (I), the molecules are linked into sheets by a combination of O-HO and C-HO hydrogen bonds; in the structure of the monomethyl analogue (6RS,11SR)-5-acetyl-11-ethyl-2-methyl-6,11-dihydro-5H-dibenzo[b,e]azepine-6-carboxylic acid, C20H21NO3, (II), the molecules are linked into simple C(7) chains by O-HO hydrogen bonds; and in the structure of the dimethyl analogue (6RS,11SR)-5-acetyl-11-ethyl-1,3-dimethyl-6,11-dihydro-5H-dibenzo[b,e]azepine-6-carboxylic acid, C21H23NO3, (III), a combination of O-HO, C-HO and C-H(arene) hydrogen bonds links the molecules into a three-dimensional framework structure. None of these structures exhibits the R22(8) dimer motif characteristic of simple carboxylic acids.
CCDC references: 987415, 987416 and 987417
Formula: C19H19NO3, C20H21NO3 and C21H23NO3
Keywords: crystal structure; dibenzo[b,e]azepine-6-carboxylic acid; hydrogen bonding; hydrogen-bonded supramolecular aggregation.
Structure factor file (CIF format) (91.1 kbytes)
Structure factor file (CIF format) (191.3 kbytes)
Structure factor file (CIF format) (162.7 kbytes)
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