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1-[(3RS,4RS)-1-Benzyl-4-methyl-piperi-din-3-yl]-1,6-dihydro-imidazo[4,5-d]pyrrolo-[2,3-b]pyridine hemihydrate.

ABSTRACT: The benzyl residue in the title compound, C(21)H(23)N(5)·0.5H(2)O, is oriented at a dihedral angle of 83.8?(3)° towards the 1,6-dihydro-imidazo[4,5-d]pyrrolo-[2,3-b]pyridine system. The piperidine ring adopts a chair conformation with the cis substituents displaying a torsion angle of -45.91?(16)°. In the crystal, mol-ecules are accumulated as racemic dimers by two inter-molecular hydrogen bonds between the pyrrolo-pyridine systems. Another hydrogen bond is formed between the imidazole ring and the cocrystallized water mol-ecule, which is located on a twofold rotation axis.

SUBMITTER: Pfaffenrot E 

PROVIDER: S-EPMC3470401 | biostudies-other | 2012 Oct

REPOSITORIES: biostudies-other

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1-[(3RS,4RS)-1-Benzyl-4-methyl-piperi-din-3-yl]-1,6-dihydro-imidazo[4,5-d]pyrrolo-[2,3-b]pyridine hemihydrate.

Pfaffenrot Ellen E   Schollmeyer Dieter D   Laufer Stefan S  

Acta crystallographica. Section E, Structure reports online 20120929 Pt 10

The benzyl residue in the title compound, C(21)H(23)N(5)·0.5H(2)O, is oriented at a dihedral angle of 83.8 (3)° towards the 1,6-dihydro-imidazo[4,5-d]pyrrolo-[2,3-b]pyridine system. The piperidine ring adopts a chair conformation with the cis substituents displaying a torsion angle of -45.91 (16)°. In the crystal, mol-ecules are accumulated as racemic dimers by two inter-molecular hydrogen bonds between the pyrrolo-pyridine systems. Another hydrogen bond is formed between the imidazole ring and  ...[more]

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