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Crystal structure of 1,1'-{(1E,1'E)-[4,4'-(9H-fluorene-9,9-di-yl)bis-(4,1-phenyl-ene)]bis-(aza-nylyl-idene)bis(methanylyl-idene)}bis-(naphthalen-2-ol) di-chloro-benzene monosolvate.

ABSTRACT: The bis-(anil) mol-ecule of the title compound, C47H32N2O2·C6H4Cl2, contains two anil fragments in the enol-enol form, exhibiting intra-molecular O-H?N hydrogen bonds. The two hy-droxy-naphthalene ring systems are approximately parallel to each other with a dihedral angle of 4.67?(8)° between them, and each ring system makes a large dihedral angle [55.11?(11) and 48.50?(10)°] with the adjacent benzene ring. In the crystal, the bis-(anil) mol-ecules form an inversion dimer by a pair of weak C-H?O inter-actions. The dimers arrange in a one-dimensional column along the b axis via another C-H?O inter-action and a ?-? stacking inter-action between the hy-droxy-naphthalene ring system with a centroid-centroid distance of 3.6562?(16)?Å. The solvent 1,2-di-chloro-benzene mol-ecules are located between the dimers and bind neighbouring columns by weak C-H?Cl inter-actions. Theoretical prediction of potential biological activities was performed, which suggested that the title anil compound can exhibit histone de-acetyl-ase SIRT2, histone de-acetyl-ase class III and histone de-acetyl-ase SIRT1 activities, and will act as inhibitor to aspulvinone di-methyl-allyl-transferase, de-hydro-l-gulonate deca-rboxylase and gluta-thione thiol-esterase.

PROVIDER: S-EPMC7534250 | BioStudies |

REPOSITORIES: biostudies

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