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4,4'-Dimethyl-2,2'-{[2,3,3a,4,5,6,7,7a-octa-hydro-1H-benzimidazole-1,3-di-yl]bis-(methyl-ene)}diphenol.

ABSTRACT: The asymmetric unit of the title compound, C23H30N2O2, contains one half-mol-ecule, with a twofold axis splitting the mol-ecule in two identical halves. The structure of the racemic mixture has been reported previously [Rivera et al. (2009 ?) J. Chem. Crystallogr. 39, 827-830] but the enanti-omer reported here crystallized in the ortho-rhom-bic space group P21212 (Z = 2), whereas the racemate occurs in the triclinic space group P-1 (Z = 2). The observed mol-ecular conformation is stabilized by two intra-molecular O-H?N hydrogen bonds, which generate rings with graph-set motif S(6). In the crystal, mol-ecules are linked via non-classical C-H?O inter-actions, which stack the mol-ecules along the b axis.

SUBMITTER: Rivera A

PROVIDER: S-EPMC3772489 | biostudies-other | 2013

REPOSITORIES: biostudies-other

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4,4'-Dimethyl-2,2'-{[2,3,3a,4,5,6,7,7a-octa-hydro-1H-benzimidazole-1,3-di-yl]bis-(methyl-ene)}diphenol.

Rivera Augusto A Osorio Héctor Jairo HJ Maldonado Mauricio M Ríos-Motta Jaime J Bolte Michael M

Acta crystallographica. Section E, Structure reports online 20130608 Pt 7

The asymmetric unit of the title compound, C23H30N2O2, contains one half-mol-ecule, with a twofold axis splitting the mol-ecule in two identical halves. The structure of the racemic mixture has been reported previously [Rivera et al. (2009 ▶) J. Chem. Crystallogr. 39, 827-830] but the enanti-omer reported here crystallized in the ortho-rhom-bic space group P21212 (Z = 2), whereas the racemate occurs in the triclinic space group P-1 (Z = 2). The observed mol-ecular conformation is stabilized by t ...[more]

PMID: 24046632

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Dimethyl 4,4'-dihy-droxy-3,3'-{[(3aRS,7aRS)-2,3,3a,4,5,6,7,7a-octa-hydro-1H-1,3-benzimidazole-1,3-di-yl]bis-(methyl-ene)}dibenzoate.

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